From: hackbard Date: Thu, 1 May 2008 20:47:28 +0000 (+0200) Subject: color fix + int position fix! X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=aa2d2bb7689a35b6643c9fadfb2e2836bda75ecd;p=lectures%2Flatex.git color fix + int position fix! --- diff --git a/posic/publications/emrs2008_full.tex b/posic/publications/emrs2008_full.tex index 695f9d4..0c2c75a 100644 --- a/posic/publications/emrs2008_full.tex +++ b/posic/publications/emrs2008_full.tex @@ -118,14 +118,14 @@ To exclude surface effects periodic boundary conditions are applied. \begin{figure}[!h] \begin{center} \includegraphics[width=8cm]{unit_cell.eps} - \caption{Insertion positions for the tetrahedral (${\color{red}\bullet}$), hexagonal (${\color{green}\bullet}$) and <110> dumbbell (${\color{purple}\bullet}$) interstitial configuration.} + \caption{Insertion positions for the tetrahedral (${\color{red}\bullet}$), hexagonal (${\color{green}\bullet}$) and <110> dumbbell (${\color{magenta}\bullet}$) interstitial configuration.} \end{center} \end{figure} To investigate the intesrtitial configurations of C and Si in Si, a simulation volume of 9 silicon unit cells in each direction is used. The temperature is set to $T=0\, K$. -The insertion positions are illustrated in Fig 2. -In separated simulation runs a carbon and a silicon atom respectively is inserted at the tetrahedral $(0,0,0)$ (${\color{red}\bullet}$), hexagonal $(-1/8,-1/8,1/8)$ (${\color{green}\bullet}$), supposed dumbbell $(-1/8,-1/8)$ (${\color{purple}\bullet}$) and at random positions (in units of the silicon lattice constant) where the origin is located in the middle of the unit cell. -In order to avoid too high kinetic energies in the case of the dumbbell configuration the nearest silicon neighbour atom is shifted to $(-1/4,-1/4,-1/4)$ ($\circ$). +The insertion positions are illustrated in Fig. 2. +In separated simulation runs a carbon and a silicon atom respectively is inserted at the tetrahedral $(0,0,0)$ (${\color{red}\bullet}$), hexagonal $(-1/8,-1/8,1/8)$ (${\color{green}\bullet}$), supposed dumbbell $(-1/8,-1/8,-1/4)$ (${\color{magenta}\bullet}$) and at random positions (in units of the silicon lattice constant) where the origin is located in the middle of the unit cell. +In order to avoid too high kinetic energies in the case of the dumbbell configuration the nearest silicon neighbour atom is shifted to $(-3/8,-3/8,-1/4)$ ($\circ$). The introduced kinetic energy is scaled out by a relaxation time of $2\, ps$. The same volume is used to investigate diffusion. @@ -164,7 +164,7 @@ This type of configuration is frequently observed for the random insertion runs. \caption{Diffusion constants} \end{center} \end{figure} -The influence of interstitials on the diffusion of a single carbon atom is displayed in Fig. 4. +The influence of interstitials on the diffusion of a single carbon atom is displayed in Fig. 3. \ldots @@ -180,7 +180,7 @@ The influence of interstitials on the diffusion of a single carbon atom is displ Carbon atoms are introduced into the whole simulation volume (red), the region which corresponds to the size of a minimal SiC precipitation (green) and the volume which contains the necessary amount of silicon for a minimal precipitation (blue).} \end{center} \end{figure} -Fig. 5 shows results of the simulation runs targeting the observation of a precipitation event. +Fig. 4 shows results of the simulation runs targeting the observation of a precipitation event. The C-C pair correlation function suggests carbon nucleation for the simulation runs where carbon was inserted into the two smaller regions. The peak at $1.5\, \textrm{\AA}$ fits quite well the next neighbour distance of diamond. On the other hand the Si-C pair correlation function indicates formation of SiC bonds with an increased crystallinity for the simulation in which carbon is inserted into the whole simulation volume.