From: hackbard Date: Thu, 21 Feb 2008 06:53:59 +0000 (+0100) Subject: interstitial explanation X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=9403b1c7ab60b35d55811fc1f79e005db07f508f;p=lectures%2Flatex.git interstitial explanation --- diff --git a/posic/talks/dpg_2008.tex b/posic/talks/dpg_2008.tex index de7bc05..35ba588 100644 --- a/posic/talks/dpg_2008.tex +++ b/posic/talks/dpg_2008.tex @@ -240,7 +240,7 @@ Application details: \begin{itemize} \item Integrator: Velocity Verlet, timestep: $1\, fs$ - \item Ensemble control: NVT, Berendsen thermostat, $\tau=100.0$ + \item Ensemble: NVT, Berendsen thermostat, $\tau=100.0$ \item Potential: Tersoff-like bond order potential\\ \[ E = \frac{1}{2} \sum_{i \neq j} \pot_{ij}, \quad @@ -263,27 +263,39 @@ Simulation details } - \vspace{20pt} + \vspace{8pt} Interstitial experiments: - \vspace{12pt} + \vspace{8pt} - \begin{itemize} - \item Initial configuration: $9\times9\times9$ unit cells Si - \item Periodic boundary conditions - \item $T=0 \, K$ - \item Insertion of Si / C atom at - \begin{itemize} - \item $(0,0,0)$ $\rightarrow$ {\color{red}tetrahedral} - \item $(-1/8,-1/8,1/8)$ $\rightarrow$ {\color{green}hexagonal} - \item $(-1/8,-1/8,-1/4)$, $(-1/4,-1/4,-1/4)$\\ - $\rightarrow$ {\color{magenta}110 dumbbell} - \item random positions (critical distance check) - \end{itemize} - \item Relaxation time: $2\, ps$ - \item Optional heating-up - \end{itemize} + \begin{pspicture}(0,0)(7,8) + \rput(3.5,7){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=green]{ + \parbox{7cm}{ + \begin{itemize} + \item Initial configuration: $9\times9\times9$ unit cells Si + \item Periodic boundary conditions + \item $T=0 \, K$ + \end{itemize} + }}}} +\rput(3.5,3.5){\rnode{insert}{\psframebox{ + \parbox{7cm}{ + Insertion of C / Si atom: + \begin{itemize} + \item $(0,0,0)$ $\rightarrow$ {\color{red}tetrahedral} + \item $(-1/8,-1/8,1/8)$ $\rightarrow$ {\color{green}hexagonal} + \item $(-1/8,-1/8,-1/4)$, $(-1/4,-1/4,-1/4)$\\ + $\rightarrow$ {\color{magenta}110 dumbbell} + \item random positions (critical distance check) + \end{itemize} + }}}} + \rput(3.5,1){\rnode{cool}{\psframebox[fillstyle=solid,fillcolor=cyan]{ + \parbox{3.5cm}{ + Relaxation time: $2\, ps$ + }}}} + \ncline[]{->}{init}{insert} + \ncline[]{->}{insert}{cool} + \end{pspicture} \begin{picture}(0,0)(-210,-45) \includegraphics[width=6cm]{unit_cell.eps}