X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fpublications%2Fsic_prec.tex;h=860fe77659247fd3516ef7ac6b74f525717da0a1;hp=8a6d36d864f9ca736575b95fb72e86fb86fdc1a5;hb=d0720ff0926e68d25a95f89a8f0f703799402754;hpb=537c302265dd73722c04f8b867ba58b090e0f8b9

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@@ -325,47 +325,48 @@ No significant change in structure is observed.
 However, the decrease of the cut-off artifact and slightly sharper peaks observed with increasing temperature, in turn, indicate a slight acceleration of the dynamics realized by the supply of kinetic energy.
 However, it is not sufficient to enable the amorphous to crystalline transition.
 In contrast, even though next neighbored C bonds could be partially dissolved in the system exhibiting low C concentrations the amount of next neighbored C pairs even increased in the latter case.
-Moreover the peak at \unit[0.252]{nm}, which gets slightly more distinct, equals the second next neighbor distance in diamond and indeed is made up by a structure of two C atoms interconnected by a third C atom.
-Obviously conducive rearrangements of C are hindered in a system, in which high amounts of C are incoorporated within a too short period of time.
-Thus, for these systems even larger time scales are necessary for an amorphous to crystalline transition and structural evolution in general, which is not accessible by the traditional MD technique.
+Moreover the C-C peak at \unit[0.252]{nm}, which gets slightly more distinct, equals the second next neighbor distance in diamond and indeed is made up by a structure of two C atoms interconnected by a third C atom.
+Obviously processes that appear to be non-conducive are likewise accelerated in a system, in which high amounts of C are incoorporated within a short period of time, which is accompanied by a concurrent introduction of accumulating, for the reason of time non-degradable, damage.
+% non-degradable, non-regenerative, non-recoverable
+Thus, for these systems even larger time scales, which are not accessible within traditional MD, must be assumed for an amorphous to crystalline transition or structural evolution in general.
 % maybe put description of bonds in here ...
+Nevertheless, some results likewiese indicate the acceleration of other processes that, again, involve C$_{\text{s}}$.
+The increasingly pronounced Si-C peak at \unit[0.35]{nm} corresponds to the distance of a C and a Si atom interconnected by another Si atom.
+Additionally the C-C peak at \unit[0.31]{nm} corresponds to the distance of two C atoms bound to a central Si atom.
+For both structures the C atom appears to reside on a substitutional rather than an interstitial lattice site.
+However, huge amount of damage hampers identification.
+The alignment of the investigated structures to the c-Si host is lost in many cases, which suggests the necissity of much more time for structural evolution to maintain the topotaptic orientation of the precipitate.
 
+\section{Discussion}
 
+Investigations are targeted on the initially stated controversy of SiC precipitation, i.e. whether precipitation occurs abrubtly after ehough C$_{\text{i}}$ agglomerated or a successive agglomeration of C$_{\text{s}}$ on usual Si lattice sites (and Si$_{\text{i}}$) followed by a contraction into incoherent SiC.
+Results of a previous ab initio study on defects and defect combinations in C implanted Si\cite{zirkelbach10b} sugeest C$_{\text{s}}$ to play a decisive role in the precipitation of SiC in Si.
+To support previous assumptions MD simulations, which are capable of modeling the necessary amount of atoms, i.e. the precipitate and the surrounding c-Si structure, have been employed in the current study.
 
+In a previous comparative study\cite{zirkelbach10a} we have schown that the utilized empirical potential fails to describe some selected processes.
+Thus, limitations of the employed potential have been further investigated and taken into account in the present study.
+We focussed on two major shortcomings: the overestimated activation energy and the improper description of intrinsic and C point defects in Si.
+Overestimated forces between next neighbor atoms that are expected for short range potentials\cite{mattoni2007} have been confirmed to influence the C$_{\text{i}}$ diffusion.
+The migration barrier was estimated to be larger by a factor of 2.4 to 3.5 compared to highly accurate quantum-mechanical calculations\cite{zirkelbach10a}.
+Concerning point defects the drastically underestimated formation energy of C$_{\text{s}}$ and deficiency in the description of the Si$_{\text{i}}$ ground state necessitated further investigations on structures that are considered important for the problem under study.
+It turned out that the EA potential still favors a C$_{\text{i}}$ \hkl<1 0 0> DB over a C$_{\text{s}}$-Si$_{\text{i}}$ configuration, which, thus, does not constitute any limitation for the simulations aiming to resolve the present controversy of the proposed SiC precipitation models.
 
-\section{Discussion}
+MD simulations at temperatures used in IBS resulted in structures that were dominated by the C$_{\text{i}}$ \hkl<1 0 0> DB and its combinations if C is inserted into the total volume.
+Incoorporation into volmes $V_2$ and $V_3$ led to an amorphous SiC-like structure within the respective volume.
+To ensure correct diffusion behavior simulations at elevated temperatures have been performed.
+Although ...
 
+entropic contribution.
+as in \cite{zirkelbach10b}, next neighbored Cs and Sii did not recombine, but departed from each other.
 
 Sii stress compensation ...
+Thus, we prpopose (support) the follwing model ...
+
+Concluded that C sub is very probable ...
+Alignment lost, successive substitution more probable to end up with topotactic 3C-SiC.
 
 Both, low and high, acceleration not enough to either observe C agglomeration or amorphous to crystalline transition ...
 
-The first-principles results are in good agreement to previous work on this subject\cite{burnard93,leary97,dal_pino93,capaz94}.
-The C-Si \hkl<1 0 0> dumbbell interstitial is found to be the ground state configuration of a C defect in Si.
-The lowest migration path already proposed by Capaz et~al.\cite{capaz94} is reinforced by an additional improvement of the quantitative conformance of the barrier height calculated in this work (\unit[0.9]{eV}) with experimentally observed values (\unit[0.70]{eV} -- \unit[0.87]{eV})\cite{lindner06,song90,tipping87}.
-However, it turns out that the bond-centered configuration is not a saddle point configuration as proposed by Capaz et~al.\cite{capaz94} but constitutes a real local minimum if the electron spin is properly accounted for.
-A net magnetization of two electrons, which is already clear by simple molecular orbital theory considerations on the bonding of the sp hybridized C atom, is settled.
-By investigating the charge density isosurface it turns out that the two resulting spin up electrons are localized in a torus around the C atom.
-With an activation energy of \unit[0.9]{eV} the C$_{\text{i}}$ carbon interstitial can be expected to be highly mobile at prevailing temperatures in the process under investigation, i.e. IBS.
-
-We found that the description of the same processes fails if classical potential methods are used.
-Already the geometry of the most stable dumbbell configuration differs considerably from that obtained by first-principles calculations.
-The classical approach is unable to reproduce the correct character of bonding due to the deficiency of quantum-mechanical effects in the potential.
-%ref mod: language - energy / order 
-%Nevertheless, both methods predict the same type of interstitial as the ground state configuration, and also the order in energy of the remaining defects is reproduced fairly well.
-Nevertheless, both methods predict the same type of interstitial as the ground state configuration.
-Furthermore, the relative energies of the other defects are reproduced fairly well.
-From this, a description of defect structures by classical potentials looks promising.
-% ref mod: language - changed
-%However, focussing on the description of diffusion processes the situation is changing completely.
-However, focussing on the description of diffusion processes the situation has changed completely.
-Qualitative and quantitative differences exist.
-First of all, a different pathway is suggested as the lowest energy path, which again might be attributed to the absence of quantum-mechanical effects in the classical interaction model.
-Secondly, the activation energy is overestimated by a factor of 2.4 compared to the more accurate quantum-mechanical methods and experimental findings.
-This is attributed to the sharp cut-off of the short range potential.
-As already pointed out in a previous study\cite{mattoni2007} the short cut-off is responsible for overestimated and unphysical high forces of next neighbor atoms.
-The overestimated migration barrier, however, affects the diffusion behavior of the C interstitials.
-By this artifact the mobility of the C atoms is tremendously decreased resulting in an inaccurate description or even absence of the dumbbell agglomeration as proposed by the precipitation model.
 
 \section{Summary}