X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=87d30d1d0060df5d1eec8cca92f429cccc1a6ebf;hb=e2874015b40bdaae43d48160d6dcd7e8610c1b8c;hp=f652d80651f63c9b9953be3174c809563d5a8826;hpb=6df80c58ea9ceda2479c185f218e868a42a44fe0;p=lectures%2Flatex.git

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index f652d80..87d30d1 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -797,27 +797,193 @@ POTIM = 0.1
  $\Delta z=0.325\text{ \AA}$\\
  \end{minipage}
  \begin{minipage}[t]{4.2cm}
- \underline{Final configuration}\\
+ \underline{{\bf Expected} final configuration}\\
  \includegraphics[width=4cm]{c_100_mig/final.eps}\\
  \end{minipage}
- \begin{minipage}[t]{6cm}
+ \begin{minipage}{6cm}
  \begin{itemize}
-  \item Constraints applied:
+  \item Fix border atoms of the simulation cell
+  \item Constraints and displacement of the C atom:
         \begin{itemize}
-         \item along {\color{green}110 direction}
-         \item C atom {\color{red}entirely fixed in position}
+         \item along {\color{green}110 direction}\\
+               displaced by {\color{green} $\frac{1}{10}(\Delta x,\Delta y)$}
+         \item C atom {\color{red}entirely fixed in position}\\
+               displaced by
+               {\color{red}$\frac{1}{10}(\Delta x,\Delta y,\Delta z)$}
         \end{itemize}
-  \item C atom repeatedly displaced by\\
-        $\frac{1}{10}(\Delta x,\Delta y,\Delta z)$
+  \item Berendsen thermostat applied
  \end{itemize}
+ {\bf\color{blue}Expected configuration not obtained!}
  \end{minipage}
- \begin{minipage}[t]{0.5cm}
+ \begin{minipage}{0.5cm}
  \hfill
  \end{minipage}
- \begin{minipage}[t]{6cm}
- hier kommt mig energie rein ...
+ \begin{minipage}{6cm}
+ \includegraphics[width=6.0cm]{c_100_110mig_01_albe.ps}
  \end{minipage}
 
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  C 100 interstitial migration along 110 in c-Si (Albe potential)
+ }
+
+ \footnotesize
+
+ \begin{minipage}{3.2cm}
+ \includegraphics[width=3cm]{c_100_mig/fixmig_50.eps}
+ \begin{center}
+ 50 \% 
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{3.2cm}
+ \includegraphics[width=3cm]{c_100_mig/fixmig_80.eps}
+ \begin{center}
+ 80 \% 
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{3.2cm}
+ \includegraphics[width=3cm]{c_100_mig/fixmig_90.eps}
+ \begin{center}
+ 90 \% 
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{3.2cm}
+ \includegraphics[width=3cm]{c_100_mig/fixmig_99.eps}
+ \begin{center}
+ 100 \% 
+ \end{center}
+ \end{minipage}
+
+ Open questions ...
+ \begin{enumerate}
+  \item Why is the expected configuration not obtained?
+  \item How to find a migration path preceding to the expected configuration?
+ \end{enumerate}
+
+ Answers ...
+ \begin{enumerate}
+  \item Simple: it is not the right migration path!
+        \begin{itemize}
+         \item (Surrounding) atoms settle into a local minimum configuration
+         \item A possibly existing more favorable configuration is not achieved
+        \end{itemize}
+  \item \begin{itemize}
+         \item Search global minimum in each step (by simulated annealing)\\
+               {\color{red}But:}
+               Loss of the correct energy needed for migration
+         \item Smaller displacements\\
+               A more favorable configuration might be achieved
+               possibly preceding to the expected configuration
+        \end{itemize}
+ \end{enumerate}
+ 
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  C 100 interstitial migration along 110 in c-Si (Albe potential)\\
+ }
+
+ Displacement step size decreased to
+ $\frac{1}{100} (\Delta x,\Delta y)$\\[0.2cm]
+
+ \begin{minipage}{7.5cm}
+ Result: (Video \href{../video/c_in_si_smig_albe.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_smig_albe.avi}{$\rhd_{\text{remote url}}$})
+ \begin{itemize}
+  \item Expected final configuration not obtained
+  \item Bonds to neighboured silicon atoms persist
+  \item C and neighboured Si atoms move along the direction of displacement
+  \item Even the bond to the lower left silicon atom persists
+ \end{itemize}
+ {\color{red}
+  Obviously: overestimated bond strength
+ }
+ \end{minipage}
+ \begin{minipage}{5cm}
+  \includegraphics[width=6cm]{c_100_110smig_01_albe.ps}
+ \end{minipage}\\[0.4cm]
+ New approach to find the migration path:\\
+ {\color{blue}
+ Place interstitial carbon atom at the respective coordinates
+ into a perfect c-Si matrix!
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  C 100 interstitial migration along 110 in c-Si (Albe potential)
+ }
+
+ {\color{blue}New approach:}\\
+ Place interstitial carbon atom at the respective coordinates
+ into a perfect c-Si matrix!\\
+ {\color{blue}Problem:}\\
+ Too high forces due to the small distance of the C atom to the Si
+ atom sharing the lattice site.\\
+ {\color{blue}Solution:}
+ \begin{itemize}
+  \item {\color{red}Slightly displace the Si atom}
+  (Video \href{../video/c_in_si_pmig_albe.avi}{$\rhd_{\text{local}}$ } $|$
+  \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pmig_albe.avi}{$\rhd_{\text{remote url}}$})
+  \item {\color{green}Immediately quench the system}
+  (Video \href{../video/c_in_si_pqmig_albe.avi}{$\rhd_{\text{local}}$ } $|$
+  \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pqmig_albe.avi}{$\rhd_{\text{remote url}}$})
+ \end{itemize}
+
+ \begin{minipage}{6.5cm}
+ \includegraphics[width=6cm]{c_100_110pqmig_01_albe.ps}
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \begin{itemize}
+  \item Jump in energy corresponds to the abrupt
+        structural change (as seen in the videos)
+  \item Due to the abrupt changes in structure and energy
+        this is {\color{red}not} the correct migration path and energy!?!
+ \end{itemize}
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  C 100 interstitial migration along 110 in c-Si (VASP)
+ }
+
+ \small
+
+ {\color{blue}Method:}
+ \begin{itemize}
+  \item Place interstitial carbon atom at the respective coordinates
+        into perfect c-Si
+  \item 110 direction fixed for the C atom
+  \item $4\times 4\times 3$ Type 1, $198+1$ atoms
+  \item Atoms with $x=0$ or $y=0$ or $z=0$ fixed
+ \end{itemize}
+ {\color{blue}Results:}
+ (Video \href{../video/c_in_si_pmig_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pmig_vasp.avi}{$\rhd_{\text{remote url}}$})\\
+ \begin{minipage}{7cm}
+ \includegraphics[width=7cm]{c_100_110pmig_01_vasp.ps} 
+ \end{minipage}
+ \begin{minipage}{5.5cm}
+ \begin{itemize}
+  \item Characteristics nearly equal to classical calulations
+  \item Approximately half of the classical energy
+        needed for migration
+ \end{itemize}
+ \begin{center}
+ Preliminary: 20 \% calculation still running
+ \end{center}
+ \end{minipage}
 
 \end{slide}