nearly finished 450 C simulation results

diff --git a/posic/thesis/md.tex b/posic/thesis/md.tex
index 0af5010..45f0195 100644 (file)
--- a/posic/thesis/md.tex
+++ b/posic/thesis/md.tex
@@ -205,16 +205,34 @@ Figure \ref{fig:md:pc_si-c} displays the Si-C radial distribution function for a
 The first peak observed for all insertion volumes is at approximately 0.186 nm.
 This corresponds quite well to the expected next neighbour distance of 0.189 nm for Si and C atoms in 3C-SiC.
 By comparing the resulting Si-C bonds of a C-Si \hkl<1 0 0> dumbbell with the C-Si distances of the low concentration simulation it is evident that the resulting structure of the $V_1$ simulation is dominated by this type of defects.
 The first peak observed for all insertion volumes is at approximately 0.186 nm.
 This corresponds quite well to the expected next neighbour distance of 0.189 nm for Si and C atoms in 3C-SiC.
 By comparing the resulting Si-C bonds of a C-Si \hkl<1 0 0> dumbbell with the C-Si distances of the low concentration simulation it is evident that the resulting structure of the $V_1$ simulation is dominated by this type of defects.

-This is not surpsisingly, since the \hkl<1 0 0> dumbbell is found to be the ground-state defect of a C interstitial in c-Si and for the low concentration simulations a carbon interstitial is expected in every fifth silicon unit-cell ...
-
-\subsection{Increased temperature simulations}
-
-It is not only the C-C bonds which seem to be unbreakable.
+This is not surpsising, since the \hkl<1 0 0> dumbbell is found to be the ground state defect of a C interstitial in c-Si and for the low concentration simulations a carbon interstitial is expected in every fifth silicon unit cell only, thus, excluding defect superposition phenomena.
+The peak distance at 0.186 nm and the bump at 0.175 nm corresponds to the distance $r(3C)$ and $r(1C)$ as listed in table \ref{tab:defects:100db_cmp} and visualized in figure \ref{fig:defects:100db_cmp}.
+In addition it can be easily identified that the \hkl<1 0 0> dumbbell configuration contributes to the peaks at about 0.335 nm, 0.386 nm, 0.434 nm, 0.469 nm and 0.546 nm observed in the $V_1$ simulation.
+Not only the peak locations but also the peak widths and heights become comprehensible.
+The distinct peak at 0.26 nm, which exactly matches the cut-off radius of the Si-C interaction, is again a potential artifact.
+
+For high carbon concentrations, that is the $V_2$ and $V_3$ simulation, the defect concentration is likewiese increased and a considerable amount of damage is introduced in the insertion volume.
+The consequential superposition of these defects and the high amounts of damage generate new displacement arrangements for the C-C as well as for the Si-C pair distances, which become hard to categorize and trace and obviously lead to a broader distribution.
+Short range order indeed is observed but only hardly visible is the long range order.
+This indicates the formation of an amorphous SiC-like phase.
+In fact the resulting Si-C and C-C radial distribution functions compare quite well with these obtained by cascade amorphized and melt-quenched amorphous SiC using a modified Tersoff potential \cite{gao02}.
+
+So why is it amorphous?
+Short range bond order potentials show overestimated interactions.
+Indeed it is not only the C-C bonds which seem to be unbreakable.

 Also the C-Si pairs, as observed in the low concentration simulations, are stuck.
 This can be seen from the horizontal progress of the total energy graph in the continue-step.
 Also the C-Si pairs, as observed in the low concentration simulations, are stuck.
 This can be seen from the horizontal progress of the total energy graph in the continue-step.

-Higher time periods or alternatively higher temperatures to speed up the simulation are needed.
+Higher time periods wil not do the trick.
+Alternatively higher temperatures to speed up or actually make possible the precipitation simulation are needed.
+

 {\color{red}Todo: Read again about the accelerated dynamics methods and maybe explain a bit more here.}
 
 {\color{red}Todo: Read again about the accelerated dynamics methods and maybe explain a bit more here.}
 

+Finally explain which methods will be applied in the following.
+
+\subsection{Constructed minimal 3C-SiC precipitate in crystalline silicon}
+
+\subsection{Increased temperature simulations}
+

 \subsection{Simulations at temperatures exceeding the silicon melting point}
 
 LL Cool J is hot as hell!
 \subsection{Simulations at temperatures exceeding the silicon melting point}
 
 LL Cool J is hot as hell!