From: hackbard Date: Wed, 14 May 2008 11:51:15 +0000 (+0200) Subject: safety checkin -> mensa X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=93d5f82c58eb9461e762cf1ef12a179fe33c24d1;p=lectures%2Flatex.git safety checkin -> mensa --- diff --git a/posic/poster/emrs2008.tex b/posic/poster/emrs2008.tex index 5945eac..b033349 100644 --- a/posic/poster/emrs2008.tex +++ b/posic/poster/emrs2008.tex @@ -1,5 +1,5 @@ \documentclass[portrait,a0b,final]{a0poster} -\usepackage{epsf,psfig,pstricks,multicol,pst-grad,color} +\usepackage{epsf,psfig,pstricks,multicol,pst-grad,pst-node,color} \usepackage{graphicx,amsmath,amssymb} \graphicspath{{../img/}} \usepackage[english,german]{babel} @@ -26,7 +26,11 @@ % Groesse der einzelnen Spalten als Anteil der Gesamt-Textbreite \renewcommand{\columnfrac}{.31} +% potential +\newcommand{\pot}{\mathcal{V}} + % header +\vspace{-18cm} \begin{header} \centerline{{\Huge \bfseries Molecular dynamics simulation of defect formation and precipitation}} @@ -65,6 +69,7 @@ \begin{poster} +%\vspace{-6cm} \begin{pcolumn} \begin{pbox} \section*{Motivation} @@ -137,13 +142,96 @@ [3] J. K. N. Lindner, Appl. Phys. A 77 (2003) 27. } \end{pbox} + \begin{pbox} + \section*{Simulation details} + {\bf MD basics:} + \begin{itemize} + \item Microscopic description of N particles + \item Analytical interaction potential + \item Propagation rule in 6N-dim. phase space: + Hamilton's equations of motion + \item Observables obtained by time or ensemble averages + \end{itemize} + {\bf Application details:}\\[0.5cm] + \begin{minipage}{17cm} + \begin{itemize} + \item Integrator: Velocity Verlet, timestep: 1 fs + \item Ensemble: isothermal-isobaric NPT [4] + \begin{itemize} + \item Berendsen thermostat: + $\tau_{\text{T}}=100\text{ fs}$ + \item Brendsen barostat:\\ + $\tau_{\text{P}}=100\text{ fs}$, + $\beta^{-1}=100\text{ GPa}$ + \end{itemize} + \item Potential: Tersoff-like bond order potential [5] + \[ + E = \frac{1}{2} \sum_{i \neq j} \pot_{ij}, \quad + \pot_{ij} = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] + \] + \end{itemize} + \end{minipage} + \begin{minipage}{9cm} + \includegraphics[width=9cm]{tersoff_angle.eps} + \end{minipage}\\[1cm] + {\tiny + [4] L. Verlet, Phys. Rev. 159 (1967) 98.}\\ + {\tiny + [5] P. Erhart and K. Albe, Phys. Rev. B 71 (2005) 35211.} + \end{pbox} \end{pcolumn} \begin{pcolumn} \begin{pbox} - \section*{Simulation algorithm} - Hier die Simulation rein! + \section*{Interstitial configurations} + {\bf Simulation sequence:}\\ + +\begin{minipage}{15cm} +{\small + \begin{pspicture}(0,0)(14,14) + \rput(7,12.5){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=green]{ + \parbox{14cm}{ + \begin{itemize} + \item Initial configuration: $9\times9\times9$ unit cells Si + \item Periodic boundary conditions + \item $T=0\text{ K}$, $p=0\text{ bar}$ + \end{itemize} + }}}} +\rput(7,6){\rnode{insert}{\psframebox{ + \parbox{14cm}{ + Insertion of C / Si atom: + \begin{itemize} + \item $(0,0,0)$ $\rightarrow$ {\color{red}tetrahedral} + (${\color{red}\triangleleft}$) + \item $(-1/8,-1/8,1/8)$ $\rightarrow$ {\color{green}hexagonal} + (${\color{green}\triangleright}$) + \item $(-1/8,-1/8,-1/4)$, $(-3/8,-3/8,-1/4)$\\ + $\rightarrow$ {\color{magenta}110 dumbbell} + (${\color{magenta}\Box}$,$\circ$) + \item random positions (critical distance check) + \end{itemize} + }}}} + \rput(7,1.5){\rnode{cool}{\psframebox[fillstyle=solid,fillcolor=cyan]{ + \parbox{7cm}{ + Relaxation time: $2\, ps$ + }}}} + \ncline[]{->}{init}{insert} + \ncline[]{->}{insert}{cool} + \end{pspicture} +} +\end{minipage} +\begin{minipage}{10cm} + \includegraphics[width=11cm]{unit_cell_s.eps} +\end{minipage} + + {\bf Si self-interstitial results:}\\ + + + + {\bf C in Si interstitial results:}\\ + + \end{pbox} \begin{pbox} \section*{Results}