small changes to md 450 sim + renaming the title of the thesis!

diff --git a/posic/thesis/md.tex b/posic/thesis/md.tex
index 9118731e464b774d3c13de2e3d71823def67a43e..c47633ba0e05a3cd024724262c38381f10a55e40 100644 (file)
--- a/posic/thesis/md.tex
+++ b/posic/thesis/md.tex
@@ -217,13 +217,13 @@ Short range order indeed is observed but only hardly visible is the long range o
 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?
-Experiments show crystalline 3C-SiC at the prevailing temperature.
-Short range bond order potentials show overestimated interactions.
+The question of the formation of such an amoprhous phase, although experiments show crystalline 3C-SiC precipitates at prevailing temperatures remains.
+The answer is found in the short range and abrupt cut-off of the employed bond order potential.
+The abrupt cut-off, which ... to zero betwenn the first and second next neighbour distance, is responsible for overestimated and unphysical high forces of next neighboured atoms.
 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 wil not do the trick.
+This can be seen from the almost horizontal progress of the total energy graph in the continuation step, even for the low concentartion simulation.
+Longer time scales might on the one hand be not sufficient enough and on the other hand not .
 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.}

diff --git a/posic/thesis/title.tex b/posic/thesis/title.tex
index 0c72325e6f55e82e9de6ebb868e85cfcb342395b..001319b2ccb279193983b0a5a13d9d0c00996f1f 100644 (file)
--- a/posic/thesis/title.tex
+++ b/posic/thesis/title.tex
@@ -5,7 +5,8 @@
   \hrule
   \vspace{15pt}
   {\LARGE\bf
-  Atomistic simulation study of the silicon carbide precipitation in silicon\\
+  %Atomistic simulation study of the silicon carbide precipitation in silicon\\
+  Lost in phase space
   }
   \vspace{10pt}
   \hrule