From: hackbard Date: Fri, 25 Sep 2009 13:05:33 +0000 (+0200) Subject: weekend checkin :) X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=257c36c656a4fc3d51b1b04f9f0c3cba416bd51f;p=lectures%2Flatex.git weekend checkin :) --- diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index aa4c4bb..9df59c7 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -1363,7 +1363,7 @@ POTIM = 0.1 \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} @@ -1525,12 +1525,86 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \end{minipage} {\color{blue} - Next: Migration calculation in 2333 using 'correct' constraints + 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 @@ -1590,6 +1664,30 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \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 @@ -1599,9 +1697,24 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ 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}