X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=9df59c749b6c5d5919204a78fbe59d4d44079b8c;hb=257c36c656a4fc3d51b1b04f9f0c3cba416bd51f;hp=23aff0777d5909a7b080b423d63a0713daa26105;hpb=d6b64d4be7e48f04395e2862f4a53e0f06198e26;p=lectures%2Flatex.git diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index 23aff07..9df59c7 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -1201,7 +1201,6 @@ POTIM = 0.1 \end{center} \end{minipage} - \end{slide} \begin{slide} @@ -1364,7 +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} @@ -1397,7 +1396,7 @@ POTIM = 0.1 \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} @@ -1425,6 +1424,187 @@ POTIM = 0.1 \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 @@ -1484,6 +1664,30 @@ POTIM = 0.1 \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 @@ -1493,9 +1697,24 @@ POTIM = 0.1 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}