continue with ci and vac

diff --git a/posic/talks/mpi_app.tex b/posic/talks/mpi_app.tex
index 3410dca..2bf8383 100644 (file)
--- a/posic/talks/mpi_app.tex
+++ b/posic/talks/mpi_app.tex
@@ -1579,9 +1579,6 @@ Reorientation pathway composed of two consecutive processes of the above type
 
 \end{slide}
 
 
 \end{slide}
 

-% continue here
-\fi
-

 \begin{slide}
 
 \headphd
 \begin{slide}
 
 \headphd


@@ -1589,13 +1586,14 @@ Reorientation pathway composed of two consecutive processes of the above type
  Defect combinations
 }
 
  Defect combinations
 }
 

-\small
+\footnotesize

 
 

-\vspace{0.2cm}
+\vspace{0.3cm}

 
 \begin{minipage}{9cm}
 
 \begin{minipage}{9cm}

+{\bf
+ Summary of combinations}\\[0.1cm]

 {\scriptsize
 {\scriptsize

-Combinations of an initially created \ci{} \hkl[0 0 -1] DB\\

 \begin{tabular}{l c c c c c c}
 \hline
  $E_{\text{b}}$ [eV] & 1 & 2 & 3 & 4 & 5 & R\\
 \begin{tabular}{l c c c c c c}
 \hline
  $E_{\text{b}}$ [eV] & 1 & 2 & 3 & 4 & 5 & R\\


@@ -1612,193 +1610,158 @@ Combinations of an initially created \ci{} \hkl[0 0 -1] DB\\
 \hline
 \end{tabular}
 }
 \hline
 \end{tabular}
 }

+\vspace{0.2cm}
+\begin{center}
+{\color{blue}
+ $E_{\text{b}}$ explainable by stress compensation / increase
+}
+\end{center}

 \end{minipage}
 \begin{minipage}{3cm}
 \includegraphics[width=3.5cm]{comb_pos.eps}
 \end{minipage}
 
 \end{minipage}
 \begin{minipage}{3cm}
 \includegraphics[width=3.5cm]{comb_pos.eps}
 \end{minipage}
 

-\vspace*{0.3cm}
-
-\footnotesize
+\vspace{0.2cm}

 
 

+{\bf\boldmath Combinations of \hkl<1 0 0>-type interstitials}\\[0.2cm]

 \begin{minipage}[t]{3.2cm}
 \underline{\hkl[1 0 0] at position 1}\\[0.1cm]
 \includegraphics[width=2.8cm]{00-1dc/2-25.eps}
 \end{minipage}
 \begin{minipage}[t]{3.2cm}
 \underline{\hkl[1 0 0] at position 1}\\[0.1cm]
 \includegraphics[width=2.8cm]{00-1dc/2-25.eps}
 \end{minipage}

-\begin{minipage}[t]{3.2cm}
+\begin{minipage}[t]{3.0cm}

 \underline{\hkl[0 -1 0] at position 1}\\[0.1cm]
 \includegraphics[width=2.8cm]{00-1dc/2-39.eps}
 \end{minipage}
 \underline{\hkl[0 -1 0] at position 1}\\[0.1cm]
 \includegraphics[width=2.8cm]{00-1dc/2-39.eps}
 \end{minipage}

-\begin{minipage}[t]{5.5cm}
+\begin{minipage}[t]{6.1cm}
+\vspace{0.7cm}

 \begin{itemize}
 \begin{itemize}

- \item $E_{\text{b}}=0$ $\Leftrightarrow$ non-interacting defects\\
-       $E_{\text{b}} \rightarrow 0$ for increasing distance (R)
- \item Stress compensation / increase
- \item Unfavored: antiparallel orientations
- \item Indication of energetically favored\\
-       agglomeration
- \item Most favorable: C clustering
- \item However: High barrier ($>4\,\text{eV}$)
- \item $4\times{\color{cyan}-2.25}$ versus $2\times{\color{orange}-2.39}$
-       (Entropy)
+ \item \ci{} agglomeration energetically favorable
+ \item Most favorable: C clustering\\
+       {\color{red}However \ldots}\\
+        \ldots high migration barrier ($>4\,\text{eV}$)\\
+        \ldots entropy:
+        $4\times{\color{cyan}[-2.25]}$ versus
+        $2\times{\color{orange}[-2.39]}$

 \end{itemize}
 \end{itemize}

+\begin{center}
+{\color{blue}\ci{} agglomeration / no C clustering}
+\end{center}

 \end{minipage}
 
 \end{minipage}
 

-

 \end{slide}
 
 \end{slide}
 

-\end{document}
-\ifnum1=0
-

 \begin{slide}
 
 \begin{slide}
 

- {\large\bf\boldmath
-  Combinations of C-Si \hkl<1 0 0>-type interstitials
- }
-
-\small
-
-\vspace*{0.1cm}
+\headphd
+{\large\bf\boldmath
+ Defect combinations
+}

 
 

-Energetically most favorable combinations along \hkl<1 1 0>
+\footnotesize

 
 

-\vspace*{0.1cm}
+\vspace{0.3cm}

 
 

+\begin{minipage}{9cm}
+{\bf
+ Summary of combinations}\\[0.1cm]

 {\scriptsize
 \begin{tabular}{l c c c c c c}
 \hline
 {\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>\\
+ $E_{\text{b}}$ [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$_{\text{sub}}$ & 0.26 & -0.51 & -0.93 & -0.15 & 0.49 & -0.05\\
+ Vacancy & -5.39 ($\rightarrow$ C$_{\text{sub}}$) & -0.59 & -3.14 & -0.54 & -0.50 & -0.31\\

 \hline
 \end{tabular}
 }
 \hline
 \end{tabular}
 }

-
-\vspace*{0.3cm}
-
-\begin{minipage}{7.0cm}
-\includegraphics[width=7cm]{db_along_110_cc.ps}
-\end{minipage}
-\begin{minipage}{6.0cm}
-\begin{itemize}
- \item Interaction proportional to reciprocal cube of C-C distance
- \item Saturation in the immediate vicinity
- \renewcommand\labelitemi{$\Rightarrow$}
- \item Agglomeration of \ci{} expected
- \item Absence of C clustering
-\end{itemize}
+\vspace{0.2cm}

 \begin{center}
 {\color{blue}
 \begin{center}
 {\color{blue}

- Consisten with initial precipitation model
+ $E_{\text{b}}$ explainable by stress compensation / increase

 }
 \end{center}
 \end{minipage}
 }
 \end{center}
 \end{minipage}

+\begin{minipage}{3cm}
+\includegraphics[width=3.5cm]{comb_pos.eps}
+\end{minipage}

 
 \vspace{0.2cm}
 
 
 \vspace{0.2cm}
 

-\end{slide}
-
-\begin{slide}
-
- {\large\bf\boldmath
-  Combinations of substitutional C and \hkl<1 1 0> Si self-interstitials
- }
-
- \scriptsize
-
-%\begin{center}
-%\begin{minipage}{3.2cm}
-%\includegraphics[width=3cm]{sub_110_combo.eps}
-%\end{minipage}
-%\begin{minipage}{7.8cm}
-%\begin{tabular}{l c c c c c c}
-%\hline
-%C$_{\text{sub}}$ & \hkl<1 1 0> & \hkl<-1 1 0> & \hkl<0 1 1> & \hkl<0 -1 1> &
-%                   \hkl<1 0 1> & \hkl<-1 0 1> \\
-%\hline
-%1 & \RM{1} & \RM{3} & \RM{3} & \RM{1} & \RM{3} & \RM{1} \\
-%2 & \RM{2} & A & A & \RM{2} & C & \RM{5} \\
-%3 & \RM{3} & \RM{1} & \RM{3} & \RM{1} & \RM{1} & \RM{3} \\
-%4 & \RM{4} & B & D & E & E & D \\
-%5 & \RM{5} & C & A & \RM{2} & A & \RM{2} \\
-%\hline
-%\end{tabular}
-%\end{minipage}
-%\end{center}
-
-%\begin{center}
-%\begin{tabular}{l c c c c c c c c c c}
-%\hline
-%Conf & \RM{1} & \RM{2} & \RM{3} & \RM{4} & \RM{5} & A & B & C & D & E \\
-%\hline
-%$E_{\text{f}}$ [eV]& 4.37 & 5.26 & 5.57 & 5.37 & 5.12 & 5.10 & 5.32 & 5.28 & 5.39 & 5.32 \\
-%$E_{\text{b}}$ [eV] & -0.97 & -0.08 & 0.22 & -0.02 & -0.23 & -0.25 & -0.02 & -0.06 & 0.05 & -0.03 \\
-%$r$ [nm] & 0.292 & 0.394 & 0.241 & 0.453 & 0.407 & 0.408 & 0.452 & 0.392 & 0.456 & 0.453\\
-%\hline
-%\end{tabular}
-%\end{center}
-
-\begin{minipage}{6.0cm}
-\includegraphics[width=5.8cm]{c_sub_si110.ps}
+{\bf\boldmath Combinations of \hkl<1 0 0>-type interstitials}\\[0.2cm]
+\begin{minipage}[t]{3.2cm}
+\underline{\hkl[1 0 0] at position 1}\\[0.1cm]
+\includegraphics[width=2.8cm]{00-1dc/2-25.eps}

 \end{minipage}
 \end{minipage}

-\begin{minipage}{7cm}
-\scriptsize
+\begin{minipage}[t]{3.0cm}
+\underline{\hkl[0 -1 0] at position 1}\\[0.1cm]
+\includegraphics[width=2.8cm]{00-1dc/2-39.eps}
+\end{minipage}
+\begin{minipage}[t]{6.1cm}
+\vspace{0.7cm}

 \begin{itemize}
 \begin{itemize}

- \item IBS: C may displace Si\\
-       $\Rightarrow$ C$_{\text{sub}}$ + \hkl<1 1 0> Si self-interstitial
- \item Assumption:\\
-       \hkl<1 1 0>-type $\rightarrow$ favored combination
- \renewcommand\labelitemi{$\Rightarrow$}
- \item Most favorable: \cs{} along \hkl<1 1 0> chain \si{}
- \item Less favorable than C-Si \hkl<1 0 0> dumbbell
- \item Interaction drops quickly to zero\\
-       $\rightarrow$ low capture radius
+ \item \ci{} agglomeration energetically favorable
+ \item Most favorable: C clustering\\
+       {\color{red}However \ldots}\\
+        \ldots high migration barrier ($>4\,\text{eV}$)\\
+        \ldots entropy:
+        $4\times{\color{cyan}[-2.25]}$ versus
+        $2\times{\color{orange}[-2.39]}$

 \end{itemize}
 \begin{center}
 \end{itemize}
 \begin{center}

- {\color{blue}
- IBS process far from equilibrium\\
- \cs{} \& \si{} instead of thermodynamic ground state
- }
+{\color{blue}\ci{} agglomeration / no C clustering}

 \end{center}
 \end{minipage}
 
 \end{center}
 \end{minipage}
 

-\begin{minipage}{6.5cm}
-\includegraphics[width=6.0cm]{162-097.ps}
-\begin{itemize}
- \item Low migration barrier
-\end{itemize}
+% insert graph ...
+\begin{pspicture}(0,0)(0,0)
+\rput(6.5,5.0){\psframebox[fillstyle=solid,opacity=0.5,fillcolor=black]{
+\begin{minipage}{14cm}
+\hfill
+\vspace{12cm}

 \end{minipage}
 \end{minipage}

-\begin{minipage}{6.5cm}
+}}
+\rput(6.5,5.3){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white,linewidth=0.1cm]{
+\begin{minipage}{8cm}

 \begin{center}
 \begin{center}

-Ab initio MD at \degc{900}\\
-\includegraphics[width=3.3cm]{md_vasp_01.eps}
-$t=\unit[2230]{fs}$\\
-\includegraphics[width=3.3cm]{md_vasp_02.eps}
-$t=\unit[2900]{fs}$
+\vspace{0.2cm}
+\scriptsize
+Interaction along \hkl[1 1 0]
+\includegraphics[width=7cm]{db_along_110_cc.ps}

 \end{center}
 \end{center}

-{\color{blue}
-Contribution of entropy to structural formation
-}

 \end{minipage}
 \end{minipage}

+}}}
+\end{pspicture}

 
 \end{slide}
 
 
 \end{slide}
 

+% continue here
+\fi
+

 \begin{slide}
 
 \begin{slide}
 

- {\large\bf\boldmath
-  Migration in C-Si \hkl<1 0 0> and vacancy combinations
- }
+{\large\bf
+ Defect combinations
+}

 
 

- \footnotesize
+\footnotesize

 
 \vspace{0.1cm}
 
 
 \vspace{0.1cm}
 

+{\bf Combinations of \ci{} \hkl[0 0 -1] and a vacancy}\\

 \begin{minipage}[t]{3cm}
 \underline{Pos 2, $E_{\text{b}}=-0.59\text{ eV}$}\\
 \includegraphics[width=2.8cm]{00-1dc/0-59.eps}
 \end{minipage}
 \begin{minipage}[t]{3cm}
 \underline{Pos 2, $E_{\text{b}}=-0.59\text{ eV}$}\\
 \includegraphics[width=2.8cm]{00-1dc/0-59.eps}
 \end{minipage}

+
+
+

 \begin{minipage}[t]{7cm}
 \vspace{0.2cm}
 \begin{center}
 \begin{minipage}[t]{7cm}
 \vspace{0.2cm}
 \begin{center}


@@ -1812,9 +1775,10 @@ Contribution of entropy to structural formation
  Without nearby \hkl<1 1 0> Si self-interstitial (IBS)\\
  $\Downarrow$\\
  {\color{blue}Formation of SiC by successive substitution by C}
  Without nearby \hkl<1 1 0> Si self-interstitial (IBS)\\
  $\Downarrow$\\
  {\color{blue}Formation of SiC by successive substitution by C}

-

 \end{center}
 \end{minipage}
 \end{center}
 \end{minipage}

+
+

 \begin{minipage}[t]{3cm}
 \underline{Pos 3, $E_{\text{b}}=-3.14\text{ eV}$}\\
 \includegraphics[width=2.8cm]{00-1dc/3-14.eps}
 \begin{minipage}[t]{3cm}
 \underline{Pos 3, $E_{\text{b}}=-3.14\text{ eV}$}\\
 \includegraphics[width=2.8cm]{00-1dc/3-14.eps}


@@ -1879,6 +1843,62 @@ Contribution of entropy to structural formation
 
 \end{slide}
 
 
 \end{slide}
 

+\end{document}
+\ifnum1=0
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Combinations of substitutional C and \hkl<1 1 0> Si self-interstitials
+ }
+
+ \scriptsize
+
+\begin{minipage}{6.0cm}
+\includegraphics[width=5.8cm]{c_sub_si110.ps}
+\end{minipage}
+\begin{minipage}{7cm}
+\scriptsize
+\begin{itemize}
+ \item IBS: C may displace Si\\
+       $\Rightarrow$ C$_{\text{sub}}$ + \hkl<1 1 0> Si self-interstitial
+ \item Assumption:\\
+       \hkl<1 1 0>-type $\rightarrow$ favored combination
+ \renewcommand\labelitemi{$\Rightarrow$}
+ \item Most favorable: \cs{} along \hkl<1 1 0> chain \si{}
+ \item Less favorable than C-Si \hkl<1 0 0> dumbbell
+ \item Interaction drops quickly to zero\\
+       $\rightarrow$ low capture radius
+\end{itemize}
+\begin{center}
+ {\color{blue}
+ IBS process far from equilibrium\\
+ \cs{} \& \si{} instead of thermodynamic ground state
+ }
+\end{center}
+\end{minipage}
+
+\begin{minipage}{6.5cm}
+\includegraphics[width=6.0cm]{162-097.ps}
+\begin{itemize}
+ \item Low migration barrier
+\end{itemize}
+\end{minipage}
+\begin{minipage}{6.5cm}
+\begin{center}
+Ab initio MD at \degc{900}\\
+\includegraphics[width=3.3cm]{md_vasp_01.eps}
+$t=\unit[2230]{fs}$\\
+\includegraphics[width=3.3cm]{md_vasp_02.eps}
+$t=\unit[2900]{fs}$
+\end{center}
+{\color{blue}
+Contribution of entropy to structural formation
+}
+\end{minipage}
+
+\end{slide}
+

 \begin{slide}
 
  {\large\bf
 \begin{slide}
 
  {\large\bf