nearly finished 450 C simulation results

diff --git a/posic/thesis/md.tex b/posic/thesis/md.tex
index 0af5010410a496633732adf2f26104f7064e3e17..45f01958aeb7dcd945e228ef85d5b0edf0858c36 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.
-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.
-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.}
 
+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!