From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Thu, 6 Aug 2009 14:09:58 +0000 (+0200)
Subject: preliminary migration results (vasp)
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=e2874015b40bdaae43d48160d6dcd7e8610c1b8c;p=lectures%2Flatex.git

preliminary migration results (vasp)
---

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index b1483e6..87d30d1 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -919,28 +919,32 @@ POTIM = 0.1
 \begin{slide}
 
  {\large\bf
-  C 100 interstitial migration along 110 in c-Si (Albe potential)\\
+  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{red}Problem:}\\
+ {\color{blue}Problem:}\\
  Too high forces due to the small distance of the C atom to the Si
  atom sharing the lattice site.\\
- {\color{green}Solution:}
- Slightly displace the Si atom\\
+ {\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}
- Result:
- (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}{$\rhd_{\text{remote url}}$})\\
- \includegraphics[width=6cm]{c_100_110pmig_01_albe.ps}
+ \includegraphics[width=6cm]{c_100_110pqmig_01_albe.ps}
  \end{minipage}
  \begin{minipage}{6cm}
  \begin{itemize}
-  \item Jump in energy (25 and 75 \%) corresponds to the abrupt
-        structural change (as seen in the video)
+  \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}
@@ -955,17 +959,31 @@ POTIM = 0.1
  }
 
  \small
- \vspace*{1cm}
- \ldots simulations running!
- \vspace*{1cm}
 
- \begin{minipage}{5cm}
-
- \end{minipage}
+ {\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}