From ca05781c3ca368642e67ba9138b6111d095ddad0 Mon Sep 17 00:00:00 2001 From: hackbard Date: Thu, 13 Nov 2008 19:00:07 +0100 Subject: [PATCH] checkin --- posic/talks/seminar_2008.tex | 143 ++++++++++++++++++----------------- 1 file changed, 75 insertions(+), 68 deletions(-) diff --git a/posic/talks/seminar_2008.tex b/posic/talks/seminar_2008.tex index 84559f3..b684a8c 100644 --- a/posic/talks/seminar_2008.tex +++ b/posic/talks/seminar_2008.tex @@ -256,7 +256,19 @@ \end{slide} - \small +\begin{slide} + + {\large\bf + SiC-Ausscheidungsvorgang + } + + \vspace{64pt} + + Hier die aus experimentellen Untersuchungen heraus vermuteten + Ausscheidungsvorgaenge rein. + +\end{slide} + \begin{slide} {\large\bf @@ -264,9 +276,10 @@ } \small + \vspace{6pt} - Vermuteter SiC-Ausscheidungsvorgang in Si: + Vermuteter 3C-SiC-Ausscheidungsvorgang in c-Si: \vspace{8pt} @@ -293,67 +306,56 @@ \end{minipage} \hspace{0.6cm} \begin{minipage}{3.8cm} - Ausscheidung von 3C-SiC + Erzeugung von Si-Zwischengitteratomen\\ + Ausscheidung von 3C-SiC + Erzeugung von Si-Zwischengitteratomen \end{minipage} \vspace{12pt} - \begin{minipage}{7cm} - Experimentally observed [3]: + Aus experimentellen Untersuchungen: \begin{itemize} - \item Minimal diameter of precipitation: 4 - 5 nm - \item Equal orientation of Si and SiC (hkl)-planes + \item kritischer Durchmesser einer Ausscheidung: 4 - 5 nm + \item gleiche Orientierung der c-Si and 3C-SiC (hkl)-Ebenen \end{itemize} - \end{minipage} - \begin{minipage}{6cm} - \vspace{32pt} - \hspace{16pt} - {\tiny [3] J. K. N. Lindner, Appl. Phys. A 77 (2003) 27.} - \end{minipage} \end{slide} -\end{document} - \begin{slide} {\large\bf - Simulation details + Details der MD-Simulation } + \vspace{12pt} \small - {\bf MD basics:} + {\bf MD-Grundlagen:} \begin{itemize} - \item Microscopic description of N particle system - \item Analytical interaction potential - \item Hamilton's equations of motion as propagation rule\\ - in 6N-dimensional phase space - \item Observables obtained by time or ensemble averages + \item Mikroskopische Beschreibung eines N-Teilchensystems + \item Analytisches Wechselwirkungspotential + \item Numerische Integration der Newtonschen Bewegungsgleichung\\ + als Propagationsvorschrift im 6N-dimensionalen Phasenraum + \item Observablen sind die Zeit- und/oder Ensemblemittelwerte \end{itemize} - {\bf Application details:} + {\bf Details der Simulation:} \begin{itemize} - \item Integrator: Velocity Verlet, timestep: $1\text{ fs}$ - \item Ensemble: isothermal-isobaric NPT [4] + \item Integration: Velocity Verlet, Zeitschritt: $1\text{ fs}$ + \item Ensemble: NpT, isothermal-isobares Ensemble \begin{itemize} - \item Berendsen thermostat: + \item Berendsen Thermostat: $\tau_{\text{T}}=100\text{ fs}$ - \item Brendsen barostat:\\ + \item Berendsen Barostat:\\ $\tau_{\text{P}}=100\text{ fs}$, $\beta^{-1}=100\text{ GPa}$ \end{itemize} - \item Potential: Tersoff-like bond order potential [5] + \item Potential: Tersoff-"ahnliches 'bond order' Potential + \vspace*{12pt} \[ E = \frac{1}{2} \sum_{i \neq j} \pot_{ij}, \quad \pot_{ij} = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \] \end{itemize} - {\tiny - [4] L. Verlet, Phys. Rev. 159 (1967) 98.}\\ - {\tiny - [5] P. Erhart and K. Albe, Phys. Rev. B 71 (2005) 35211.} - \begin{picture}(0,0)(-240,-70) + \begin{picture}(0,0)(-230,-30) \includegraphics[width=5cm]{tersoff_angle.eps} \end{picture} @@ -362,12 +364,12 @@ \begin{slide} {\large\bf - Simulation sequence + Zwischengitter-Konfigurationen } \vspace{8pt} - Interstitial configurations: + Simulationssequenz:\\ \vspace{8pt} @@ -375,28 +377,29 @@ \rput(3.5,7){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{ \parbox{7cm}{ \begin{itemize} - \item Initial configuration: $9\times9\times9$ unit cells Si - \item Periodic boundary conditions + \item initiale Konfiguration:\\ + $9\times9\times9$ Einheitszellen c-Si + \item periodische Randbedingungen \item $T=0\text{ K}$, $p=0\text{ bar}$ \end{itemize} }}}} \rput(3.5,3.5){\rnode{insert}{\psframebox{ \parbox{7cm}{ - Insertion of C / Si atom: + Einf"ugen der C/Si Atome: \begin{itemize} - \item $(0,0,0)$ $\rightarrow$ {\color{red}tetrahedral} + \item $(0,0,0)$ $\rightarrow$ {\color{red}tetraedrisch} (${\color{red}\triangleleft}$) \item $(-1/8,-1/8,1/8)$ $\rightarrow$ {\color{green}hexagonal} (${\color{green}\triangleright}$) \item $(-1/8,-1/8,-1/4)$, $(-1/4,-1/4,-1/4)$\\ - $\rightarrow$ {\color{magenta}110 dumbbell} + $\rightarrow$ {\color{magenta}110 Dumbbell} (${\color{magenta}\Box}$,$\circ$) - \item random positions (critical distance check) + \item zuf"allige Position (Minimalabstand) \end{itemize} }}}} \rput(3.5,1){\rnode{cool}{\psframebox[fillstyle=solid,fillcolor=lbb]{ \parbox{3.5cm}{ - Relaxation time: $2\, ps$ + Relaxation ($>2$ ps) }}}} \ncline[]{->}{init}{insert} \ncline[]{->}{insert}{cool} @@ -411,29 +414,29 @@ \begin{slide} {\large\bf - Results - } - Si self-interstitial runs + Zwischengitter-Konfigurationen + } \small \begin{minipage}[t]{4.3cm} - \underline{Tetrahedral}\\ + \underline{Tetraedrisch}\\ $E_f=3.41$ eV\\ \includegraphics[width=3.8cm]{si_self_int_tetra_0.eps} \end{minipage} \begin{minipage}[t]{4.3cm} - \underline{110 dumbbell}\\ + \underline{110 Dumbbell}\\ $E_f=4.39$ eV\\ \includegraphics[width=3.8cm]{si_self_int_dumbbell_0.eps} \end{minipage} \begin{minipage}[t]{4.3cm} \underline{Hexagonal} \hspace{4pt} \href{../video/si_self_int_hexa.avi}{$\rhd$}\\ - $E_f^{\star}\approx4.48$ eV (unstable!)\\ + $E_f^{\star}\approx4.48$ eV (nicht stabil!)\\ \includegraphics[width=3.8cm]{si_self_int_hexa_0.eps} \end{minipage} - \underline{Random insertion} + \underline{zuf"allige Positionen} \begin{minipage}{4.3cm} $E_f=3.97$ eV\\ @@ -453,29 +456,29 @@ \begin{slide} {\large\bf - Results - } - Carbon interstitial runs + Zwischengitter-Konfigurationen + } \small \begin{minipage}[t]{4.3cm} - \underline{Tetrahedral}\\ + \underline{Tetraedrisch}\\ $E_f=2.67$ eV\\ \includegraphics[width=3.8cm]{c_in_si_int_tetra_0.eps} \end{minipage} \begin{minipage}[t]{4.3cm} - \underline{110 dumbbell}\\ + \underline{110 Dumbbell}\\ $E_f=1.76$ eV\\ \includegraphics[width=3.8cm]{c_in_si_int_dumbbell_0.eps} \end{minipage} \begin{minipage}[t]{4.3cm} \underline{Hexagonal} \hspace{4pt} \href{../video/c_in_si_int_hexa.avi}{$\rhd$}\\ - $E_f^{\star}\approx5.6$ eV (unstable!)\\ + $E_f^{\star}\approx5.6$ eV (nicht stabil!)\\ \includegraphics[width=3.8cm]{c_in_si_int_hexa_0.eps} \end{minipage} - \underline{Random insertion} + \underline{zuf"allige Positionen} \footnotesize @@ -483,7 +486,7 @@ $E_f=0.47$ eV\\ \includegraphics[width=3.3cm]{c_in_si_int_001db_0.eps} \begin{picture}(0,0)(-15,-3) - 100 dumbbell + 100 Dumbbell \end{picture} \end{minipage} \begin{minipage}[t]{3.3cm} @@ -504,8 +507,10 @@ \begin{slide} {\large\bf - Results - } - <100> dumbbell configuration + Zwischengitter-Konfigurationen + } + + Das 100 Dumbbell \vspace{8pt} @@ -535,14 +540,14 @@ \begin{slide} {\large\bf - Simulation sequence + Simulationen zum Ausscheidungsvorgang } \small \vspace{8pt} - SiC precipitation simulations: + Simulationssequenz:\\ \vspace{8pt} @@ -551,25 +556,25 @@ \rput(3.5,6.5){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{ \parbox{7cm}{ \begin{itemize} - \item Initial configuration: $31\times31\times31$ unit cells Si - \item Periodic boundary conditions + \item initiale Konfiguration:\\ + $31\times31\times31$ c-Si Einheitszellen + \item periodsche Randbedingungen \item $T=450\, ^{\circ}\text{C}$, $p=0\text{ bar}$ - \item Equilibration of $E_{kin}$ and $E_{pot}$ + \item "Aquilibrierung von $E_{\text{kin}}$ and $E_{\text{pot}}$ \end{itemize} }}}} \rput(3.5,3.2){\rnode{insert}{\psframebox[fillstyle=solid,fillcolor=lachs]{ \parbox{7cm}{ - Insertion of 6000 carbon atoms at constant\\ - temperature into: + Einf"ugen von 6000 C-Atomen bei konstanter Temperatur\\ \begin{itemize} - \item Total simulation volume {\pnode{in1}} - \item Volume of minimal SiC precipitation {\pnode{in2}} - \item Volume of necessary amount of Si {\pnode{in3}} + \item gesamte Simulationsvolumen {\pnode{in1}} + \item Volumen einer minimal SiC-Ausscheidung {\pnode{in2}} + \item Bereich der ben"otigten Si-Atome {\pnode{in3}} \end{itemize} }}}} \rput(3.5,1){\rnode{cool}{\psframebox[fillstyle=solid,fillcolor=lbb]{ \parbox{3.5cm}{ - Cooling down to $20\, ^{\circ}C$ + Abk"uhlen auf $20\, ^{\circ}\textrm{C}$ }}}} \ncline[]{->}{init}{insert} \ncline[]{->}{insert}{cool} @@ -586,6 +591,8 @@ \end{slide} +\end{document} + \begin{slide} {\large\bf -- 2.20.1