\end{center}
\end{minipage}
-
\end{slide}
\begin{slide}
\begin{itemize}
\item Start in fully relaxed (assumed) saddle point configuration
\item Move towards \hkl<1 0 0> configuration using updated values
- for $\Delta x$, $\Delta y$ and $\Delta z$
+ for $\Delta x$, $\Delta y$ and $\Delta z$ (CRT)
\item \hkl<1 1 0> constraints applied, 1 Si atom fixed
\item $4\times 4\times 3$ Type 1 supercell
\end{itemize}
\end{minipage}
\begin{minipage}{8cm}
\begin{itemize}
- \item Starting conf: 35 \% displacement results
+ \item Starting conf: 35 \% displacement results (1443)
\item \hkl<1 1 0> constraint disabled
\end{itemize}
\begin{center}
\end{slide}
+\begin{slide}
+
+ {\large\bf\boldmath
+ Displacing the \hkl<1 1 0> Si-C split along \hkl<1 -1 0> (VASP)
+ }
+
+ \small
+
+ $4\times 4\times 3$ Type 1 supercell
+
+ \underline{Structures:}
+
+ \begin{minipage}[t]{4.1cm}
+ \includegraphics[height=3.0cm]{c_100_mig_vasp/start.eps}\\
+ \hkl<0 0 -1> dumbbell\\
+ $E_{\text{f}}={\color{orange}3.2254}\text{ eV}$
+ \end{minipage}
+ \begin{minipage}[t]{4.1cm}
+ \includegraphics[height=3.0cm]{c_100_mig_vasp/110_c-si_split.eps}\\
+ Assumed \hkl<1 1 0> C-Si split\\
+ $E_{\text{f}}=4.1314\text{ eV}$
+ \end{minipage}
+ \begin{minipage}[t]{4.1cm}
+ \includegraphics[height=3.0cm]{c_100_mig_vasp/110_dis_0-10.eps}\\
+ First guess: \hkl<0 -1 0> dumbbell\\
+ {\color{red}but:} $E_{\text{f}}={\color{orange}2.8924}\text{ eV}$\\
+ Third bond missing!
+ \end{minipage}\\
+
+ \underline{Occupancies:}
+
+ \scriptsize
+
+ \begin{minipage}{4.1cm}
+385: 4.8586 - 2.00000\\
+386: 4.9458 - 2.00000\\
+387: 5.3358 - 0.00000\\
+388: 5.4915 - 0.00000
+\hfill
+ \end{minipage}
+ \begin{minipage}{4.1cm}
+385: 4.7790 - 2.00000\\
+386: 4.8797 - 1.99964\\
+387: 5.1321 - 0.00036\\
+388: 5.4711 - 0.00000
+\hfill
+ \end{minipage}
+ \begin{minipage}{4.1cm}
+385: 4.7670 - 2.00000\\
+386: 4.9190 - 2.00000\\
+387: 5.2886 - 0.00000\\
+388: 5.4849 - 0.00000
+\hfill
+ \end{minipage}\\
+
+\small
+
+ \begin{center}
+ {\color{red}? ! ? ! ? ! ? ! ?}
+ \end{center}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ C \hkl<1 0 0> interstitial migration (VASP)
+ }
+
+ \small
+
+ \begin{minipage}{6.2cm}
+ \begin{itemize}
+ \item $3\times 3\times 3$ Type 2 supercell
+ \item \hkl<1 1 0> constraints applied
+ (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot.patch}{Patch})
+ \item Move from \hkl<1 0 0> towards\\
+ bond centered configuration
+ \end{itemize}
+ \underline{Sd Rot usage (POSCAR):}
+\begin{verbatim}
+cubic diamond
+5.480
+ 3.0 0.0 0.0
+ 0.0 3.0 0.0
+ 0.0 0.0 3.0
+216 1
+Transformed selective dynamics
+45.0 0.0
+Direct
+ ...
+\end{verbatim}
+Only works in direct mode!\\
+$z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
+ \end{minipage}
+ \begin{minipage}{6.2cm}
+ \includegraphics[width=6cm]{c_100_110sp-i_2333_vasp.ps}
+ \includegraphics[width=6cm]{c_100_110sp-i_2333_rc_vasp.ps}
+ \end{minipage}
+
+ {\color{blue}
+ Next: Migration calculation in 2333 using CRT
+ (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>)
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Defect configurations revisited
+ }
+
+ \underline{$4\times 4\times 3$ Type 1}
+
+ \small
+
+ \begin{tabular}{l|l|p{2.5cm}|p{4cm}|}
+ & \hkl<0 0 -1> interstitial
+ & local minimum\newline
+ \hkl<1 1 0> C-Si split
+ & intermediate configuration\newline
+ (bond centered conf)\\
+ \hline
+ default & $E_{\text{f}}=3.3254\text{ eV}$
+ & $E_{\text{f}}=4.1314\text{ eV}$
+ & $E_{\text{f}}=4.2434\text{ eV}$ \\
+ \hline
+ No symmetry & $E_{\text{f}}=3.3154\text{ eV}$
+ & TODO
+ & $E_{\text{f}}=4.2454\text{ eV}$ \\
+ \hline
+ $+$ spin polarized & $E_{\text{f}}=3.3154\text{ eV}$
+ & TODO
+ & $E_{\text{f}}=4.0254\text{ eV}$ \\
+ \hline
+ $+$ spin difference 2 & in progress & TODO & in progress \\
+ \hline
+ \end{tabular}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ \hkl<0 0 -1> to \hkl <0 0 1> migration
+ in the $3\times 3\times 3$ Type 2 supercell
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ \hkl<0 0 -1> to \hkl <0 -1 0> migration
+ in the $3\times 3\times 3$ Type 2 supercell
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ TODO: introduce some Si self-interstitials and C interstitials before\\
+ BUT: Concentrate on 100 C interstitial combinations and 100 C + vacancy\\
+
+ Agglomeration of 100 defects energetically favorable?
+
+\end{slide}
+
\begin{slide}
{\large\bf
\end{slide}
+\begin{slide}
+
+ {\large\bf
+ Molecular dynamics simulations (VASP)
+ }
+
+ 1 C atom in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$
+
+ in progress ...
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+ Molecular dynamics simulations (VASP)
+ }
+
+ 10 C atoms in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$
+
+ in progress ...
+
+\end{slide}
+
\begin{slide}
{\large\bf
Hohenberg-Kohn theorem
\small
-
\end{slide}
+\begin{slide}
+
+ {\large\bf
+ More theory ...
+ }
+
+ Transition state theory\\
+ ART,NEB ...
+
+ Group theory
+
+ \small
+
+\end{slide}
+
+\end{document}
\end{document}
projects / lectures / latex.git / blobdiff