From 93c565b2501ff744a1950f0985489516d659bc02 Mon Sep 17 00:00:00 2001 From: hackbard Date: Fri, 9 Apr 2010 16:59:38 +0200 Subject: [PATCH] small changes to md 450 sim + renaming the title of the thesis! --- posic/thesis/md.tex | 10 +++++----- posic/thesis/title.tex | 3 ++- 2 files changed, 7 insertions(+), 6 deletions(-) diff --git a/posic/thesis/md.tex b/posic/thesis/md.tex index 9118731..c47633b 100644 --- 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 0c72325..001319b 100644 --- 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 -- 2.20.1