finished parts of combos + todo ...

diff --git a/posic/talks/seminar_2010.tex b/posic/talks/seminar_2010.tex
index 2b7ef585245e5870e5c6d68889216d17b1e2f662..19a85785ea2318bffa0163102972107455962c2b 100644 (file)
--- a/posic/talks/seminar_2010.tex
+++ b/posic/talks/seminar_2010.tex
@@ -1263,26 +1263,26 @@ Erhart/Albe results
 \begin{slide}
 
  {\large\bf\boldmath
-  Migrations involving the C \hkl<1 1 0> dumbbell interstitial\\[-0.1cm]
+  Migrations involving the C \hkl<1 1 0> dumbbell interstitial
  }
 
 \small
 
+\vspace*{0.1cm}
+
 VASP
 
 \begin{minipage}{6.0cm}
 \includegraphics[width=6cm]{vasp_mig/110_mig_vasp.ps}
 \end{minipage}
 \begin{minipage}{7cm}
-\begin{itemize}
- \item Alternative pathway and energies [eV]:\\
-       \hkl<0 -1 0> $\stackrel{0.7}{\rightarrow}$
-       \hkl<1 1 0> $\stackrel{0.95}{\rightarrow}$
-       bond-centered $\stackrel{0.25}{\rightarrow}$ \hkl<0 0 -1>
- \item Consists of three single transitions
- \item Activation energy of second transition slightly higher
-       than direct transition (path 2)
-\end{itemize}
+\underline{Alternative pathway and energies [eV]}\\[0.1cm]
+\hkl<0 -1 0> $\stackrel{0.7}{{\color{red}\longrightarrow}}$
+\hkl<1 1 0> $\stackrel{0.95}{{\color{blue}\longrightarrow}}$
+BC $\stackrel{0.25}{\longrightarrow}$ \hkl<0 0 -1>\\[0.3cm]
+Composed of three single transitions\\[0.3cm]
+Activation energy of second transition slightly\\
+higher than direct transition (path 2)\\[0.3cm]
 $\Rightarrow$ very unlikely to happen
 \end{minipage}\\[0.2cm]
 
@@ -1292,28 +1292,172 @@ Erhart/Albe
 \includegraphics[width=6cm]{110_mig.ps}
 \end{minipage}
 \begin{minipage}{7cm}
+\underline{Alternative pathway and energies [eV]}\\[0.1cm]
+\hkl<0 0 -1> $\stackrel{2.2}{{\color{green}\longrightarrow}}$
+\hkl<1 1 0> $\stackrel{0.9}{{\color{red}\longrightarrow}}$
+\hkl<0 0 -1>\\[0.3cm]
+Composed of two single transitions\\[0.3cm]
+Compared to direct transition: (2.2 eV \& 0.5 eV)\\[0.3cm]
+$\Rightarrow$ more readily constituting a probable transition
+\end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Combinations with a C-Si \hkl<1 0 0>-type interstitial
+ }
+
+\small
+
+\vspace*{0.1cm}
+
+Binding energy: 
+$
+E_{\text{b}}=
+E_{\text{f}}^{\text{defect combination}}-
+E_{\text{f}}^{\text{C \hkl<0 0 -1> dumbbell}}-
+E_{\text{f}}^{\text{2nd defect}}
+$
+
+\vspace*{0.1cm}
+
+{\scriptsize
+\begin{tabular}{l c c c c c c}
+\hline
+ $E_{\text{b}}$ [eV] & 1 & 2 & 3 & 4 & 5 & R\\
+ \hline
+ \hkl<0 0 -1> & {\color{red}-0.08} & -1.15 & {\color{red}-0.08} & 0.04 & -1.66 & -0.19\\
+ \hkl<0 0 1> & 0.34 & 0.004 & -2.05 & 0.26 & -1.53 & -0.19\\
+ \hkl<0 -1 0> & {\color{orange}-2.39} & -0.17 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\
+ \hkl<0 1 0> & {\color{cyan}-2.25} & -1.90 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\
+ \hkl<-1 0 0> & {\color{orange}-2.39} & -0.36 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\
+ \hkl<1 0 0> & {\color{cyan}-2.25} & -2.16 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\
+ \hline
+ C substitutional (C$_{\text{S}}$) & 0.26 & -0.51 & -0.93 & -0.15 & 0.49 & -0.05\\
+ Vacancy & -5.39 ($\rightarrow$ C$_{\text{S}}$) & -0.59 & -3.14 & -0.54 & -0.50 & -0.31\\
+\hline
+\end{tabular}
+}
+
+\vspace*{0.3cm}
+
+\footnotesize
+
+\begin{minipage}[t]{3.8cm}
+\underline{\hkl<1 0 0> at position 1}\\[0.1cm]
+\includegraphics[width=3.5cm]{00-1dc/2-25.eps}
+\end{minipage}
+\begin{minipage}[t]{3.5cm}
+\underline{\hkl<0 -1 0> at position 1}\\[0.1cm]
+\includegraphics[width=3.2cm]{00-1dc/2-39.eps}
+\end{minipage}
+\begin{minipage}[t]{5.5cm}
 \begin{itemize}
- \item Alternative pathway and energies [eV]:\\
-       \hkl<0 0 -1> $\stackrel{2.2}{\rightarrow}$
-       \hkl<1 1 0> $\stackrel{0.9}{\rightarrow}$
-       \hkl<0 0 -1>
- \item Consists of two single transitions
- \item Quite compareable with the transition
-       passing the bond-centered configuration (0.9 eV \& 0.5 eV)
+ \item Restricted to VASP simulations
+ \item $E_{\text{b}}=0$ for isolated non-interacting defects
+ \item $E_{\text{b}} \rightarrow 0$ for increasing distance (R)
+ \item Stress compensation / increase
+ \item Most favorable: C clustering
+ \item Unfavored: antiparallel orientations
+ \item Indication of energetically favored\\
+       agglomeration
 \end{itemize}
-$\Rightarrow$ constitutes a probable transition
 \end{minipage}
 
+\begin{picture}(0,0)(-295,-130)
+\includegraphics[width=3.5cm]{comb_pos.eps}
+\end{picture}
+
 \end{slide}
 
 \begin{slide}
 
  {\large\bf\boldmath
-  Combinations of point defects
+  Combinations of C-Si \hkl<1 0 0>-type interstitials
  }
 
-\scriptsize
+\small
+
+\vspace*{0.1cm}
+
+Energetically most favorable combinations along \hkl<1 1 0>
+
+{\scriptsize
+\begin{tabular}{l c c c c c c}
+\hline
+ & 1 & 2 & 3 & 4 & 5 & 6\\
+\hline
+$E_{\text{b}}$ [eV] & -2.39 & -1.88 & -0.59 & -0.31 & -0.24 & -0.21 \\
+C-C distance [\AA] & 1.4 & 4.6 & 6.5 & 8.6 & 10.5 & 10.8 \\
+Type & \hkl<-1 0 0> & \hkl<1 0 0> & \hkl<1 0 0> & \hkl<1 0 0> & \hkl<1 0 0> & \hkl<1 0 0>, \hkl<0 -1 0>\\
+\hline
+\end{tabular}
+}
+
+\vspace*{0.1cm}
 
+\begin{minipage}{7.0cm}
+\includegraphics[width=7cm,draft=false]{db_along_110_cc.ps}
+\end{minipage}
+\begin{minipage}{6.0cm}
+\begin{itemize}
+ \item Interaction proportional to reciprocal cube of C-C distance
+ \item 
+ \item 
+\end{itemize}
+\end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Combinations of substitutional C and \hkl<1 1 0> Si self-interstitials
+ }
+
+ \small
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Migration of combined defects
+ }
+
+ \small
+
+ present (describe) two starting confs, i.e. vac in c-Si
+
+ present migration results $\rightarrow$ SiC
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Silicon carbide precipitation simulations
+ }
+
+ \small
+ 
+ restricted to classical MD
+
+ explain procedure
+
+ then there is:
+
+ 1. temperature as in exps
+
+ 2. exkurs: limitations of conv...
+
+ 3. increased temp ... high and low
+
+ 4. temperature limit
+
+ 5. final TODO
 
 \end{slide}
 
@@ -1335,6 +1479,8 @@ $\Rightarrow$ constitutes a probable transition
 
  \small
 
+ 
+
 \end{slide}
 
 \end{document}