c sub and si i

[lectures/latex.git] / posic / talks / mpi_app.tex

diff --git a/posic/talks/mpi_app.tex b/posic/talks/mpi_app.tex
index 3410dca..9f6ceb7 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}
 
-% continue here
-\fi
-
 \begin{slide}
 
 \headphd
@@ -1589,13 +1586,14 @@ Reorientation pathway composed of two consecutive processes of the above type
  Defect combinations
 }
 
-\small
+\footnotesize
 
-\vspace{0.2cm}
+\vspace{0.3cm}
 
 \begin{minipage}{9cm}
+{\bf
+ Summary of combinations}\\[0.1cm]
 {\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\\
@@ -1612,138 +1610,207 @@ Combinations of an initially created \ci{} \hkl[0 0 -1] DB\\
 \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}
 
-\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}
+\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]{5.5cm}
+\begin{minipage}[t]{6.1cm}
+\vspace{0.7cm}
 \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}
+\begin{center}
+{\color{blue}\ci{} agglomeration / no C clustering}
+\end{center}
 \end{minipage}
 
-
 \end{slide}
 
-\end{document}
-\ifnum1=0
-
 \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
- & 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}
 }
+\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}
 
-\vspace*{0.3cm}
+\vspace{0.2cm}
 
-\begin{minipage}{7.0cm}
-\includegraphics[width=7cm]{db_along_110_cc.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}
-\begin{minipage}{6.0cm}
+\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}
- \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
+ \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}
-{\color{blue}
- Consisten with initial precipitation model
-}
+{\color{blue}\ci{} agglomeration / no C clustering}
 \end{center}
 \end{minipage}
 
+% 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}
+}}
+\rput(6.5,5.3){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white,linewidth=0.1cm]{
+\begin{minipage}{8cm}
+\begin{center}
 \vspace{0.2cm}
+\scriptsize
+Interaction along \hkl[1 1 0]
+\includegraphics[width=7cm]{db_along_110_cc.ps}
+\end{center}
+\end{minipage}
+}}}
+\end{pspicture}
 
 \end{slide}
 
 \begin{slide}
 
- {\large\bf\boldmath
-  Combinations of substitutional C and \hkl<1 1 0> Si self-interstitials
- }
+\headphd
+{\large\bf
+ Defect combinations of C-Si dimers and vacancies
+}
+\footnotesize
 
- \scriptsize
+\vspace{0.2cm}
 
-%\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{minipage}[b]{2.6cm}
+\begin{flushleft}
+\underline{V at 2: $E_{\text{b}}=-0.59\text{ eV}$}\\[0.1cm]
+\includegraphics[width=2.5cm]{00-1dc/0-59.eps}
+\end{flushleft}
+\end{minipage}
+\begin{minipage}[b]{7cm}
+\hfill
+\end{minipage}
+\begin{minipage}[b]{2.6cm}
+\begin{flushright}
+\underline{V at 3, $E_{\text{b}}=-3.14\text{ eV}$}\\[0.1cm]
+\includegraphics[width=2.5cm]{00-1dc/3-14.eps}
+\end{flushright}
+\end{minipage}\\[0.2cm]
 
-%\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}{6.5cm}
+\includegraphics[width=6.0cm]{059-539.ps}
+\end{minipage}
+\begin{minipage}{5.7cm}
+\includegraphics[width=6.0cm]{314-539.ps}
+\end{minipage}
+
+\begin{pspicture}(0,0)(0,0)
+\psline[linewidth=0.05cm,linecolor=gray](6.3,9.0)(6.3,0)
+
+\rput(6.3,7.0){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white,linewidth=0.05cm,linecolor=gray]{
+\begin{minipage}{6.5cm}
+\begin{center}
+IBS: Impinging C creates V \& far away \si\\[0.3cm]
+Low migration barrier towards C$_{\text{sub}}$\\
+\&\\
+High barrier for reverse process\\[0.3cm]
+{\color{blue}
+High probability of stable C$_{\text{sub}}$ configuration
+}
+\end{center}
+\end{minipage}
+}}}
+
+\end{pspicture}
+
+\end{slide}
+
+% continue here
+\fi
+
+\begin{slide}
+
+\headphd
+{\large\bf
+ Combinations of substitutional C and Si self-interstitials
+}
+
+\scriptsize
 
 \begin{minipage}{6.0cm}
 \includegraphics[width=5.8cm]{c_sub_si110.ps}
 \end{minipage}
-\begin{minipage}{7cm}
+\begin{minipage}{6.3cm}
 \scriptsize
 \begin{itemize}
  \item IBS: C may displace Si\\
@@ -1764,13 +1831,10 @@ Type & \hkl<-1 0 0> & \hkl<1 0 0> & \hkl<1 0 0> & \hkl<1 0 0> & \hkl<1 0 0> & \h
 \end{center}
 \end{minipage}
 
-\begin{minipage}{6.5cm}
+\begin{minipage}{6.0cm}
 \includegraphics[width=6.0cm]{162-097.ps}
-\begin{itemize}
- \item Low migration barrier
-\end{itemize}
 \end{minipage}
-\begin{minipage}{6.5cm}
+\begin{minipage}{6.2cm}
 \begin{center}
 Ab initio MD at \degc{900}\\
 \includegraphics[width=3.3cm]{md_vasp_01.eps}
@@ -1785,99 +1849,8 @@ Contribution of entropy to structural formation
 
 \end{slide}
 
-\begin{slide}
-
- {\large\bf\boldmath
-  Migration in C-Si \hkl<1 0 0> and vacancy combinations
- }
-
- \footnotesize
-
-\vspace{0.1cm}
-
-\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}
- Low activation energies\\
- High activation energies for reverse processes\\
- $\Downarrow$\\
- {\color{blue}C$_{\text{sub}}$ very stable}\\
-\vspace*{0.1cm}
- \hrule
-\vspace*{0.1cm}
- 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}
-\begin{minipage}[t]{3cm}
-\underline{Pos 3, $E_{\text{b}}=-3.14\text{ eV}$}\\
-\includegraphics[width=2.8cm]{00-1dc/3-14.eps}
-\end{minipage}
-
-
-\framebox{
-\begin{minipage}{5.9cm}
-\includegraphics[width=5.9cm]{vasp_mig/comb_mig_3-2_vac_fullct.ps}\\[0.6cm]
-\begin{center}
-\begin{picture}(0,0)(70,0)
-\includegraphics[width=1.4cm]{vasp_mig/comb_2-1_init.eps}
-\end{picture}
-\begin{picture}(0,0)(30,0)
-\includegraphics[width=1.4cm]{vasp_mig/comb_2-1_seq_03.eps}
-\end{picture}
-\begin{picture}(0,0)(-10,0)
-\includegraphics[width=1.4cm]{vasp_mig/comb_2-1_seq_06.eps}
-\end{picture}
-\begin{picture}(0,0)(-48,0)
-\includegraphics[width=1.4cm]{vasp_mig/comb_2-1_final.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,5)
-\includegraphics[width=1cm]{100_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(97,-10)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}
-\end{center}
-\vspace{0.1cm}
-\end{minipage}
-}
-\begin{minipage}{0.3cm}
-\hfill
-\end{minipage}
-\framebox{
-\begin{minipage}{5.9cm}
-\includegraphics[width=5.9cm]{vasp_mig/comb_mig_4-2_vac_fullct.ps}\\[0.1cm]
-\begin{center}
-\begin{picture}(0,0)(60,0)
-\includegraphics[width=0.9cm]{vasp_mig/comb_3-1_init.eps}
-\end{picture}
-\begin{picture}(0,0)(25,0)
-\includegraphics[width=0.9cm]{vasp_mig/comb_3-1_seq_03.eps}
-\end{picture}
-\begin{picture}(0,0)(-20,0)
-\includegraphics[width=0.9cm]{vasp_mig/comb_3-1_seq_07.eps}
-\end{picture}
-\begin{picture}(0,0)(-55,0)
-\includegraphics[width=0.9cm]{vasp_mig/comb_3-1_final.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,5)
-\includegraphics[width=1cm]{100_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(95,0)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}
-\end{center}
-\vspace{0.1cm}
-\end{minipage}
-}
-
-\end{slide}
+\end{document}
+\ifnum1=0
 
 \begin{slide}