inc temps low c conc ...

diff --git a/posic/talks/mpi_app.tex b/posic/talks/mpi_app.tex
index 358698d..af83477 100644 (file)
--- a/posic/talks/mpi_app.tex
+++ b/posic/talks/mpi_app.tex
@@ -2044,9 +2044,6 @@ $\rightarrow$ Consider $V_2$ and $V_3$
 
 \end{slide}
 
-% continue here
-\fi
-
 \begin{slide}
 
 \headphd
@@ -2056,198 +2053,227 @@ $\rightarrow$ Consider $V_2$ and $V_3$
 
 \small
 
-\begin{minipage}{6.2cm}
-\hspace{-0.4cm}\includegraphics[width=6.5cm]{sic_prec_450_si-si_c-c.ps}
+\begin{minipage}{6.3cm}
+\hspace*{-0.4cm}\includegraphics[width=6.5cm]{sic_prec_450_si-c.ps}\\
+\hspace*{-0.4cm}\includegraphics[width=6.5cm]{sic_prec_450_si-si_c-c.ps}
 \hfill
 \end{minipage} 
-\begin{minipage}{6.2cm}
-\includegraphics[width=6.5cm]{sic_prec_450_energy.ps}
-\end{minipage} 
-
-\begin{minipage}{6.2cm}
-\hspace{-0.4cm}\includegraphics[width=6.5cm]{sic_prec_450_si-c.ps}
-\hfill
-\end{minipage} 
-\begin{minipage}{6.2cm}
+\begin{minipage}{6.1cm}
 \scriptsize
-\underline{Low C concentration ($V_1$)}\\
+\underline{Low C concentration --- {\color{red}$V_1$}}\\[0.1cm]
 \hkl<1 0 0> C-Si dumbbell dominated structure
 \begin{itemize}
- \item Si-C bumbs around 0.19 nm
- \item C-C peak at 0.31 nm (as expected in 3C-SiC):\\
-       concatenated dumbbells of various orientation
- \item Si-Si NN distance stretched to 0.3 nm
+ \item Si-C bumbs around \unit[0.19]{nm}
+ \item C-C peak at \unit[0.31]{nm} (expected in 3C-SiC):\\
+       concatenated differently oriented \ci{} DBs
+ \item Si-Si NN distance stretched to \unit[0.3]{nm}
 \end{itemize}
-{\color{blue}$\Rightarrow$ C atoms in proper 3C-SiC distance first}\\
-\underline{High C concentration ($V_2$, $V_3$)}\\
-High amount of strongly bound C-C bonds\\
-Defect density $\uparrow$ $\Rightarrow$ considerable amount of damage\\
-Only short range order observable\\
-{\color{blue}$\Rightarrow$ amorphous SiC-like phase}
+\begin{pspicture}(0,0)(6.0,1.0)
+\rput(3.2,0.5){\psframebox[linewidth=0.03cm,linecolor=blue]{
+\begin{minipage}{6cm}
+\centering
+Formation of \ci{} dumbbells\\
+C atoms in proper 3C-SiC distance first
+\end{minipage}
+}}
+\end{pspicture}\\[0.1cm]
+\underline{High C concentration --- {\color{green}$V_2$}/{\color{blue}$V_3$}}
+\begin{itemize}
+\item High amount of strongly bound C-C bonds
+\item Increased defect \& damage density\\
+      $\rightarrow$ Arrangements hard to categorize and trace
+\item Only short range order observable
+\end{itemize}
+\begin{pspicture}(0,0)(6.0,0.8)
+\rput(3.2,0.5){\psframebox[linewidth=0.03cm,linecolor=blue]{
+\begin{minipage}{6cm}
+\centering
+Amorphous SiC-like phase
+\end{minipage}
+}}
+\end{pspicture}\\[0.3cm]
+\begin{pspicture}(0,0)(6.0,2.0)
+\rput(3.2,1.0){\psframebox[linewidth=0.05cm,linecolor=white]{
+\begin{minipage}{6cm}
+\hfill
+\vspace{2.5cm}
+\end{minipage}
+}}
+\end{pspicture}
 \end{minipage} 
 
 \end{slide}
 
-\end{document}
-\ifnum1=0
-
 \begin{slide}
 
- {\large\bf\boldmath
-  Silicon carbide precipitation simulations at $450\,^{\circ}\mathrm{C}$ as in IBS
- }
-
- \small
+\headphd
+{\large\bf\boldmath
+ Silicon carbide precipitation simulations at \degc{450} as in IBS
+}
 
-\begin{minipage}{6.5cm}
-\includegraphics[width=6.4cm]{sic_prec_450_si-si_c-c.ps}
-\end{minipage} 
-\begin{minipage}{6.5cm}
-\includegraphics[width=6.4cm]{sic_prec_450_energy.ps}
-\end{minipage} 
+\small
 
-\begin{minipage}{6.5cm}
-\includegraphics[width=6.4cm]{sic_prec_450_si-c.ps}
+\begin{minipage}{6.3cm}
+\hspace*{-0.4cm}\includegraphics[width=6.5cm]{sic_prec_450_si-c.ps}\\
+\hspace*{-0.4cm}\includegraphics[width=6.5cm]{sic_prec_450_si-si_c-c.ps}
+\hfill
 \end{minipage} 
-\begin{minipage}{6.5cm}
+\begin{minipage}{6.1cm}
 \scriptsize
-\underline{Low C concentration ($V_1$)}\\
+\underline{Low C concentration --- {\color{red}$V_1$}}\\[0.1cm]
 \hkl<1 0 0> C-Si dumbbell dominated structure
 \begin{itemize}
- \item Si-C bumbs around 0.19 nm
- \item C-C peak at 0.31 nm (as expected in 3C-SiC):\\
-       concatenated dumbbells of various orientation
- \item Si-Si NN distance stretched to 0.3 nm
+ \item Si-C bumbs around \unit[0.19]{nm}
+ \item C-C peak at \unit[0.31]{nm} (expected in 3C-SiC):\\
+       concatenated differently oriented \ci{} DBs
+ \item Si-Si NN distance stretched to \unit[0.3]{nm}
 \end{itemize}
-{\color{blue}$\Rightarrow$ C atoms in proper 3C-SiC distance first}\\
-\underline{High C concentration ($V_2$, $V_3$)}\\
-High amount of strongly bound C-C bonds\\
-Defect density $\uparrow$ $\Rightarrow$ considerable amount of damage\\
-Only short range order observable\\
-{\color{blue}$\Rightarrow$ amorphous SiC-like phase}
-\end{minipage} 
-
-\begin{pspicture}(0,0)(0,0)
-\rput(6.7,5.2){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white]{
-\begin{minipage}{10cm}
-\small
-{\color{red}\bf 3C-SiC formation fails to appear}
+\begin{pspicture}(0,0)(6.0,1.0)
+\rput(3.2,0.5){\psframebox[linewidth=0.03cm,linecolor=blue]{
+\begin{minipage}{6cm}
+\centering
+Formation of \ci{} dumbbells\\
+C atoms in proper 3C-SiC distance first
+\end{minipage}
+}}
+\end{pspicture}\\[0.1cm]
+\underline{High C concentration --- {\color{green}$V_2$}/{\color{blue}$V_3$}}
 \begin{itemize}
-\item Low C concentration simulations
- \begin{itemize}
-  \item Formation of \ci{} indeed occurs
-  \item Agllomeration not observed
- \end{itemize}
-\item High C concentration simulations
- \begin{itemize}
-  \item Amorphous SiC-like structure\\
-        (not expected at prevailing temperatures)
-  \item Rearrangement and transition into 3C-SiC structure missing
- \end{itemize}
+\item High amount of strongly bound C-C bonds
+\item Increased defect \& damage density\\
+      $\rightarrow$ Arrangements hard to categorize and trace
+\item Only short range order observable
 \end{itemize}
+\begin{pspicture}(0,0)(6.0,0.8)
+\rput(3.2,0.5){\psframebox[linewidth=0.03cm,linecolor=blue]{
+\begin{minipage}{6cm}
+\centering
+Amorphous SiC-like phase
 \end{minipage}
- }}}
+}}
+\end{pspicture}\\[0.3cm]
+\begin{pspicture}(0,0)(6.0,2.0)
+\rput(3.2,1.0){\psframebox[linewidth=0.05cm,linecolor=black]{
+\begin{minipage}{6cm}
+\vspace{0.1cm}
+\centering
+{\bf\color{red}3C-SiC formation fails to appear}\\[0.3cm]
+\begin{minipage}{0.8cm}
+{\bf\boldmath $V_1$:}
+\end{minipage}
+\begin{minipage}{5.1cm}
+Formation of \ci{} indeed occurs\\
+Agllomeration not observed
+\end{minipage}\\[0.3cm]
+\begin{minipage}{0.8cm}
+{\bf\boldmath $V_{2,3}$:}
+\end{minipage}
+\begin{minipage}{5.1cm}
+Amorphous SiC-like structure\\
+(not expected at \degc{450})\\[0.05cm]
+No rearrangement/transition into 3C-SiC
+\end{minipage}\\[0.1cm]
+\end{minipage}
+}}
 \end{pspicture}
+\end{minipage} 
 
 \end{slide}
 
 \begin{slide}
 
- {\large\bf
-  Limitations of molecular dynamics and short range potentials
- }
+\headphd
+{\large\bf
+ Limitations of MD and short range potentials
+}
 
-\footnotesize
+\small
 
 \vspace{0.2cm}
 
-\underline{Time scale problem of MD}\\[0.2cm]
-Minimize integration error\\
-$\Rightarrow$ discretization considerably smaller than
-              reciprocal of fastest vibrational mode\\[0.1cm]
-Order of fastest vibrational mode: $10^{13} - 10^{14}\text{ Hz}$\\
-$\Rightarrow$ suitable choice of time step:
-              $\tau=1\text{ fs}=10^{-15}\text{ s}$\\
-$\Rightarrow$ {\color{red}\underline{slow}} phase space propagation\\[0.1cm]
-Several local minima in energy surface separated by large energy barriers\\
-$\Rightarrow$ transition event corresponds to a multiple
+{\bf Time scale problem of MD}\\[0.2cm]
+Precise integration \& thermodynamic sampling\\
+$\Rightarrow$ $\Delta t \ll \left( \max{\omega} \right)^{-1}$,
+              $\omega$: vibrational mode\\
+$\Rightarrow$ {\color{red}\underline{Slow}} phase space propagation\\[0.2cm]
+Several local minima separated by large energy barriers\\
+$\Rightarrow$ Transition event corresponds to a multiple
               of vibrational periods\\
-$\Rightarrow$ phase transition made up of {\color{red}\underline{many}}
-              infrequent transition events\\[0.1cm]
+$\Rightarrow$ Phase transition consists of {\color{red}\underline{many}}
+              infrequent transition events\\[0.2cm]
 {\color{blue}Accelerated methods:}
 \underline{Temperature accelerated} MD (TAD), self-guided MD \ldots
 
-\vspace{0.3cm}
-
-\underline{Limitations related to the short range potential}\\[0.2cm]
-Cut-off function pushing forces and energies to zero between 1$^{\text{st}}$
-and 2$^{\text{nd}}$ next neighbours\\
-$\Rightarrow$ overestimated unphysical high forces of next neighbours
-
-\vspace{0.3cm}
+\vspace{0.2cm}
 
-\framebox{
-\color{red}
-Potential enhanced problem of slow phase space propagation
-}
+{\bf Limitations related to the short range potential}\\[0.2cm]
+Cut-off function limits interaction to next neighbours\\
+$\Rightarrow$ Overestimated unphysical high forces of next neighbours
 
-\vspace{0.3cm}
+\vspace{1.4cm}
 
-\underline{Approach to the (twofold) problem}\\[0.2cm]
+{\bf Approach to the (twofold) problem}\\[0.2cm]
 Increased temperature simulations without TAD corrections\\
-(accelerated methods or higher time scales exclusively not sufficient)
+Accelerated methods or higher time scales exclusively not sufficient!
 
-\begin{picture}(0,0)(-260,-30)
-\framebox{
-\begin{minipage}{4.2cm}
-\tiny
-\begin{center}
-\vspace{0.03cm}
-\underline{IBS}
-\end{center}
-\begin{itemize}
-\item 3C-SiC also observed for higher T
-\item higher T inside sample
-\item structural evolution vs.\\
-      equilibrium properties
-\end{itemize}
+\begin{pspicture}(0,0)(0,0)
+\rput(4.0,2.8){\psframebox[linewidth=0.07cm,linecolor=red]{
+\begin{minipage}{7.5cm}
+\centering
+\vspace{0.05cm}
+Potential enhanced slow phase space propagation
 \end{minipage}
-}
-\end{picture}
-
-\begin{picture}(0,0)(-305,-155)
-\framebox{
-\begin{minipage}{2.5cm}
+}}
+\rput(11.3,7.5){\psframebox[linewidth=0.03cm,linecolor=blue]{
+\begin{minipage}{2.7cm}
 \tiny
-\begin{center}
+\centering
 retain proper\\
-thermodynmic sampling
-\end{center}
+thermodynamic sampling
 \end{minipage}
-}
-\end{picture}
+}}
+\psline[linewidth=0.03cm,linecolor=blue]{<-}(11.3,7.0)(11.0,5.7)
+\rput(10.85,2.6){\psframebox[linewidth=0.03cm,linecolor=blue]{
+\begin{minipage}{3.6cm}
+\tiny
+\centering
+\underline{IBS}\\[0.1cm]
+3C-SiC also observed for higher T\\[0.1cm]
+Higher T inside sample\\[0.1cm]
+Structural evolution vs.\\
+equilibrium properties
+\end{minipage}
+}}
+\psline[linewidth=0.03cm,linecolor=blue]{->}(10.85,1.75)(9.0,1.0)
+\end{pspicture}
 
 \end{slide}
 
+% continue here
+\fi
+
 \begin{slide}
 
- {\large\bf
-  Increased temperature simulations at low C concentration
- }
+\headphd
+{\large\bf\boldmath
+ Increased temperature simulations --- $V_1$
+}
 
 \small
 
-\begin{minipage}{6.5cm}
-\includegraphics[width=6.4cm]{tot_pc_thesis.ps}
+\begin{minipage}{6.2cm}
+\hspace*{-0.4cm}\includegraphics[width=6.5cm]{tot_pc_thesis.ps}
+\hfill
 \end{minipage}
-\begin{minipage}{6.5cm}
-\includegraphics[width=6.4cm]{tot_pc3_thesis.ps}
+\begin{minipage}{6.2cm}
+\includegraphics[width=6.5cm]{tot_pc3_thesis.ps}
 \end{minipage}
 
-\begin{minipage}{6.5cm}
-\includegraphics[width=6.4cm]{tot_pc2_thesis.ps}
+\begin{minipage}{6.2cm}
+\hspace*{-0.4cm}\includegraphics[width=6.5cm]{tot_pc2_thesis.ps}
+\hfill
 \end{minipage}
-\begin{minipage}{6.5cm}
+\begin{minipage}{6.3cm}
 \scriptsize
  \underline{Si-C bonds:}
  \begin{itemize}
@@ -2274,40 +2300,30 @@ thermodynmic sampling
  \end{itemize}
 \end{minipage}
 
-\begin{picture}(0,0)(-330,-74)
-\color{blue}
-\framebox{
-\begin{minipage}{1.6cm}
-\tiny
-\begin{center}
-stretched SiC\\[-0.1cm]
-in c-Si
-\end{center}
-\end{minipage}
-}
-\end{picture}
-
 \end{slide}
 
 \begin{slide}
 
- {\large\bf
-  Increased temperature simulations at low C concentration
- }
+\headphd
+{\large\bf\boldmath
+ Increased temperature simulations --- $V_1$
+}
 
 \small
 
-\begin{minipage}{6.5cm}
-\includegraphics[width=6.4cm]{tot_pc_thesis.ps}
+\begin{minipage}{6.2cm}
+\hspace*{-0.4cm}\includegraphics[width=6.5cm]{tot_pc_thesis.ps}
+\hfill
 \end{minipage}
-\begin{minipage}{6.5cm}
-\includegraphics[width=6.4cm]{tot_pc3_thesis.ps}
+\begin{minipage}{6.2cm}
+\includegraphics[width=6.5cm]{tot_pc3_thesis.ps}
 \end{minipage}
 
-\begin{minipage}{6.5cm}
-\includegraphics[width=6.4cm]{tot_pc2_thesis.ps}
+\begin{minipage}{6.2cm}
+\hspace*{-0.4cm}\includegraphics[width=6.5cm]{tot_pc2_thesis.ps}
+\hfill
 \end{minipage}
-\begin{minipage}{6.5cm}
+\begin{minipage}{6.3cm}
 \scriptsize
  \underline{Si-C bonds:}
  \begin{itemize}
@@ -2334,24 +2350,19 @@ in c-Si
  \end{itemize}
 \end{minipage}
 
-%\begin{picture}(0,0)(-330,-74)
-%\color{blue}
-%\framebox{
-%\begin{minipage}{1.6cm}
-%\tiny
-%\begin{center}
-%stretched SiC\\[-0.1cm]
-%in c-Si
-%\end{center}
-%\end{minipage}
-%}
-%\end{picture}
-
+% md support
 \begin{pspicture}(0,0)(0,0)
-\rput(6.7,5.2){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white]{
-\begin{minipage}{10cm}
+\rput(6.5,5.0){\psframebox[fillstyle=solid,opacity=0.5,fillcolor=black]{
+\begin{minipage}{14cm}
+\hfill
+\vspace{14cm}
+\end{minipage}
+}}
+\rput(6.5,5.0){\psframebox[fillstyle=solid,fillcolor=white,linewidth=0.1cm]{
+\begin{minipage}{9cm}
+\vspace{0.2cm}
 \small
-{\color{blue}\bf Stretched SiC in c-Si}
+{\color{blue}\bf Stretched structures of SiC in c-Si}
 \begin{itemize}
 \item Consistent to precipitation model involving \cs{}
 \item Explains annealing behavior of high/low T C implants
@@ -2362,8 +2373,9 @@ in c-Si
 \end{itemize}
 $\Rightarrow$ High T $\leftrightarrow$ IBS conditions far from equilibrium\\
 $\Rightarrow$ Precipitation mechanism involving \cs{}
+
 \end{minipage}
- }}}
+}}
 \end{pspicture}
 
 \end{slide}
@@ -2434,6 +2446,9 @@ High C \& low T implants
 
 \end{slide}
 
+\end{document}
+\ifnum1=0
+
 \begin{slide}
 
  {\large\bf