\end{slide}
-% continue here
-\fi
-
\begin{slide}
\headphd
\vspace{0.1cm}
\begin{minipage}{6.8cm}
-\underline{\hkl[0 0 -1] $\rightarrow$ \hkl[0 0 1]}\\
+\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 0 1]}\\
\begin{minipage}{2.0cm}
\includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps}
\end{minipage}
\end{minipage}
\begin{minipage}{5.4cm}
\includegraphics[width=6.0cm]{im_00-1_nosym_sp_fullct_thesis_vasp_s.ps}
-\end{minipage}\\[0.4cm]
+\end{minipage}\\[0.2cm]
+%\hrule
%
\begin{minipage}{6.8cm}
-\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 -1 0>}\\
+\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 -1 0]}\\
\begin{minipage}{2.0cm}
\includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps}
\end{minipage}
\end{minipage}
\begin{minipage}{5.4cm}
\includegraphics[width=6.0cm]{00-1_0-10_vasp_s.ps}
-\end{minipage}\\[0.2cm]
+\end{minipage}\\[0.1cm]
%
\begin{center}
Reorientation pathway composed of two consecutive processes of the above type
\end{slide}
-\end{document}
-\ifnum1=0
-
\begin{slide}
- {\large\bf\boldmath
- Migration of the C \hkl<1 0 0> dumbbell interstitial
- }
-
-\scriptsize
-
-\framebox{
-\begin{minipage}{5.9cm}
-\begin{flushleft}
-\includegraphics[width=5.8cm]{im_00-1_nosym_sp_fullct_thesis.ps}\\[0.45cm]
-\end{flushleft}
-\begin{center}
-\begin{picture}(0,0)(60,0)
-\includegraphics[width=1cm]{vasp_mig/00-1.eps}
-\end{picture}
-\begin{picture}(0,0)(-5,0)
-\includegraphics[width=1cm]{vasp_mig/bc_00-1_sp.eps}
-\end{picture}
-\begin{picture}(0,0)(-55,0)
-\includegraphics[width=1cm]{vasp_mig/bc.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,10)
-\includegraphics[width=1cm]{110_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,0)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}
-\end{center}
-\vspace*{0.35cm}
-\end{minipage}
-}
-\begin{minipage}{0.3cm}
-\hfill
-\end{minipage}
-\framebox{
-\begin{minipage}{5.9cm}
-\begin{flushright}
-\includegraphics[width=5.9cm]{vasp_mig/00-1_0-10_nosym_sp_fullct.ps}\\[0.5cm]
-\end{flushright}
-\begin{center}
-\begin{picture}(0,0)(60,0)
-\includegraphics[width=1cm]{vasp_mig/00-1_a.eps}
-\end{picture}
-\begin{picture}(0,0)(5,0)
-\includegraphics[width=1cm]{vasp_mig/00-1_0-10_sp.eps}
-\end{picture}
-\begin{picture}(0,0)(-55,0)
-\includegraphics[width=1cm]{vasp_mig/0-10.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,10)
-\includegraphics[width=1cm]{100_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,0)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}
-\end{center}
-\vspace*{0.3cm}
-\end{minipage}\\
-}
-
-\vspace*{0.05cm}
-
-\framebox{
-\begin{minipage}{5.9cm}
-\begin{flushleft}
-\includegraphics[width=5.9cm]{vasp_mig/00-1_ip0-10_nosym_sp_fullct.ps}\\[0.6cm]
-\end{flushleft}
-\begin{center}
-\begin{picture}(0,0)(60,0)
-\includegraphics[width=0.9cm]{vasp_mig/00-1_b.eps}
-\end{picture}
-\begin{picture}(0,0)(10,0)
-\includegraphics[width=0.9cm]{vasp_mig/00-1_ip0-10_sp.eps}
-\end{picture}
-\begin{picture}(0,0)(-60,0)
-\includegraphics[width=0.9cm]{vasp_mig/0-10_b.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,10)
-\includegraphics[width=1cm]{100_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,0)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}
-\end{center}
-\vspace*{0.3cm}
-\end{minipage}
+\headphd
+{\large\bf\boldmath
+ C interstitial migration --- analytical potential
}
-\begin{minipage}{0.3cm}
-\hfill
-\end{minipage}
-\begin{minipage}{6.5cm}
-VASP results
-\begin{itemize}
- \item Energetically most favorable path
- \begin{itemize}
- \item Path 2
- \item Activation energy: $\approx$ 0.9 eV
- \item Experimental values: 0.73 ... 0.87 eV
- \end{itemize}
- $\Rightarrow$ {\color{blue}Diffusion} path identified!
- \item Reorientation (path 3)
- \begin{itemize}
- \item More likely composed of two consecutive steps of type 2
- \item Experimental values: 0.77 ... 0.88 eV
- \end{itemize}
- $\Rightarrow$ {\color{blue}Reorientation} transition identified!
-\end{itemize}
-\end{minipage}
-
-\end{slide}
-
-\begin{slide}
-
- {\large\bf\boldmath
- Migration of the C \hkl<1 0 0> dumbbell interstitial
- }
\scriptsize
- \vspace{0.1cm}
-
-\begin{minipage}{6.5cm}
-
-\framebox{
-\begin{minipage}[t]{5.9cm}
-\begin{flushleft}
-\includegraphics[width=5.9cm]{bc_00-1.ps}\\[2.35cm]
-\end{flushleft}
-\begin{center}
-\begin{pspicture}(0,0)(0,0)
-\psframe[linecolor=red,fillstyle=none](-2.8,1.35)(3.3,2.7)
-\end{pspicture}
-\begin{picture}(0,0)(60,-50)
-\includegraphics[width=1cm]{albe_mig/bc_00-1_red_00.eps}
-\end{picture}
-\begin{picture}(0,0)(5,-50)
-\includegraphics[width=1cm]{albe_mig/bc_00-1_red_01.eps}
-\end{picture}
-\begin{picture}(0,0)(-55,-50)
-\includegraphics[width=1cm]{albe_mig/bc_00-1_red_02.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,-40)
-\includegraphics[width=1cm]{110_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,-45)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}\\
-\begin{pspicture}(0,0)(0,0)
-\psframe[linecolor=blue,fillstyle=none](-2.8,0)(3.3,1.6)
-\end{pspicture}
-\begin{picture}(0,0)(60,-15)
-\includegraphics[width=0.9cm]{albe_mig/bc_00-1_01.eps}
-\end{picture}
-\begin{picture}(0,0)(35,-15)
-\includegraphics[width=0.9cm]{albe_mig/bc_00-1_02.eps}
-\end{picture}
-\begin{picture}(0,0)(-5,-15)
-\includegraphics[width=0.9cm]{albe_mig/bc_00-1_03.eps}
-\end{picture}
-\begin{picture}(0,0)(-55,-15)
-\includegraphics[width=0.9cm]{albe_mig/bc_00-1_04.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,-5)
-\includegraphics[width=1cm]{100_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,-15)
-\includegraphics[height=0.9cm]{010_arrow.eps}
-\end{picture}
-\end{center}
-\end{minipage}
-}\\[0.1cm]
+\vspace{0.3cm}
-\begin{minipage}{5.9cm}
-Erhart/Albe results
+\begin{minipage}[t]{6.0cm}
+{\bf\boldmath BC to \hkl[0 0 -1] transition}\\[0.2cm]
+\includegraphics[width=6.0cm]{bc_00-1_albe_s.ps}\\
\begin{itemize}
- \item Lowest activation energy: $\approx$ 2.2 eV
- \item 2.4 times higher than VASP
+ \item Lowermost migration barrier
+ \item $\Delta E \approx \unit[2.2]{eV}$
+ \item 2.4 times higher than ab initio result
\item Different pathway
\end{itemize}
\end{minipage}
-
-\end{minipage}
-\begin{minipage}{6.5cm}
-
-\framebox{
-\begin{minipage}{5.9cm}
-%\begin{flushright}
-%\includegraphics[width=5.9cm]{00-1_0-10.ps}\\[0.75cm]
-%\end{flushright}
-%\begin{center}
-%\begin{pspicture}(0,0)(0,0)
-%\psframe[linecolor=red,fillstyle=none](-2.8,-0.25)(3.3,1.1)
-%\end{pspicture}
-%\begin{picture}(0,0)(60,-5)
-%\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_00.eps}
-%\end{picture}
-%\begin{picture}(0,0)(0,-5)
-%\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_min.eps}
-%\end{picture}
-%\begin{picture}(0,0)(-55,-5)
-%\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_03.eps}
-%\end{picture}
-%\begin{picture}(0,0)(12.5,5)
-%\includegraphics[width=1cm]{100_arrow.eps}
-%\end{picture}
-%\begin{picture}(0,0)(90,0)
-%\includegraphics[height=0.9cm]{001_arrow.eps}
-%\end{picture}
-%\end{center}
-%\vspace{0.2cm}
-%\end{minipage}
-%}\\[0.2cm]
-%
-%\framebox{
-%\begin{minipage}{5.9cm}
-\includegraphics[width=5.9cm]{00-1_110_0-10_mig_albe.ps}
+\begin{minipage}[t]{0.2cm}
+\hfill
\end{minipage}
-}\\[0.1cm]
-
-\begin{minipage}{5.9cm}
-Transition involving \ci{} \hkl<1 1 0>
+\begin{minipage}[t]{6.0cm}
+{\bf\boldmath Transition involving a \hkl<1 1 0> configuration}
+\vspace{0.1cm}
\begin{itemize}
\item Bond-centered configuration unstable\\
$\rightarrow$ \ci{} \hkl<1 1 0> dumbbell
- \item Transition minima of path 2 \& 3\\
- $\rightarrow$ \ci{} \hkl<1 1 0> dumbbell
- \item Activation energy: $\approx$ 2.2 eV \& 0.9 eV
- \item 2.4 - 3.4 times higher than VASP
- \item Rotation of dumbbell orientation
+ \item Minima of the \hkl[0 0 -1] to \hkl[0 -1 0] transition\\
+ $\rightarrow$ \ci{} \hkl<1 1 0> DB
\end{itemize}
\vspace{0.1cm}
+\includegraphics[width=6.0cm]{00-1_110_0-10_mig_albe.ps}
+\begin{itemize}
+ \item $\Delta E \approx \unit[2.2]{eV} \text{ \& } \unit[0.9]{eV}$
+ \item 2.4 -- 3.4 times higher than ab initio result
+ \item After all: Change of the DB orientation
+\end{itemize}
+\end{minipage}
+
+\vspace{0.5cm}
\begin{center}
-{\color{blue}Overestimated diffusion barrier}
+{\color{red}\bf Drastically overestimated diffusion barrier}
\end{center}
-\end{minipage}
-\end{minipage}
+\begin{pspicture}(0,0)(0,0)
+\psline[linewidth=0.05cm,linecolor=gray](6.1,1.0)(6.1,9.3)
+\end{pspicture}
\end{slide}
\begin{slide}
- {\large\bf\boldmath
- Combinations with a C-Si \hkl<1 0 0>-type interstitial
- }
-
-\small
-
-\vspace*{0.1cm}
+\headphd
+{\large\bf\boldmath
+ Defect combinations
+}
-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}}
-$
+\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
$E_{\text{b}}$ [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}\\
+ \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\\
+ 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}
-
-\footnotesize
+\vspace{0.2cm}
-\begin{minipage}[t]{3.8cm}
-\underline{\hkl<1 0 0> at position 1}\\[0.1cm]
-\includegraphics[width=3.5cm]{00-1dc/2-25.eps}
+{\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]{3.5cm}
-\underline{\hkl<0 -1 0> at position 1}\\[0.1cm]
-\includegraphics[width=3.2cm]{00-1dc/2-39.eps}
+\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}
-\begin{picture}(0,0)(-295,-130)
-\includegraphics[width=3.5cm]{comb_pos.eps}
-\end{picture}
-
\end{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
- & 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*{0.3cm}
-
-\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}
- Consisten with initial precipitation model
+ $E_{\text{b}}$ explainable by stress compensation / increase
}
\end{center}
\end{minipage}
+\begin{minipage}{3cm}
+\includegraphics[width=3.5cm]{comb_pos.eps}
+\end{minipage}
\vspace{0.2cm}
-\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}
-\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}
- \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}
- {\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}
-\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}
-\begin{minipage}{6.5cm}
+}}
+\rput(6.5,5.3){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white,linewidth=0.1cm]{
+\begin{minipage}{8cm}
\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}
-{\color{blue}
-Contribution of entropy to structural formation
-}
\end{minipage}
+}}}
+\end{pspicture}
\end{slide}
+% continue here
+\fi
+
\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}
+{\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]{7cm}
\vspace{0.2cm}
\begin{center}
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{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
projects / lectures / latex.git / blobdiff