From 880774319bbac42a2b88d07fb199c8b79d4aa781 Mon Sep 17 00:00:00 2001 From: hackbard Date: Thu, 29 Oct 2009 17:46:17 +0100 Subject: [PATCH] visualization of combinde defects --- posic/talks/upb-ua-xc.tex | 196 +++++++++++++++++++++++++++++++++++++- 1 file changed, 192 insertions(+), 4 deletions(-) diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index 63139ee..a272ffd 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -1955,7 +1955,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \begin{slide} {\large\bf\boldmath - \hkl<0 0 -1> to \hkl<0 0 1> migration + BC to \hkl<0 0 -1> migration in the $3\times 3\times 3$ Type 2 supercell } @@ -1973,8 +1973,6 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \begin{itemize} \item Still abrupt changes in configuration and energy \item Migration barrier $>$ 1 eV - \item I bet it's not reversible! - \item {\color{red}Final run in progress} \end{itemize} \end{minipage} \begin{minipage}{6cm} @@ -1996,7 +1994,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ Calculations without spin:\\ Video \href{../video/c_00-1_0-10_vasp.avi}{$\rhd_{\text{local}}$ } $|$ - \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_00-1_0-10_vasp.avi}{$\rhd_{\text{remote url}}$} ... see the whole truth! WAAAAH!!! + \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_00-1_0-10_vasp.avi}{$\rhd_{\text{remote url}}$} ... WAAAAH!!! \begin{itemize} \item Refined starting from 70\% due to abrubt jumps in energy and configuration @@ -2319,6 +2317,196 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3. \end{slide} +\begin{slide} + + {\large\bf\boldmath + Combination of defects + } + + \small + + {\color{blue} + For defect position 3 and 5 (image 2 and 4) the unit cell is translated by + $\frac{a}{2} \hkl<0 -1 -1>$ + } + + Type of second defect: \hkl<0 0 -1> + + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/00-1_1.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/00-1_3.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/00-1_4.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/00-1_5.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/00-1_6.eps} + \end{minipage} + + Type of second defect: \hkl<0 0 1> + + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/001_1.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/001_3.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/001_4.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/001_5.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/001_6.eps} + \end{minipage} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Combination of defects + } + + \small + + {\color{blue} + For defect position 3 and 5 (image 2 and 4) the unit cell is translated by + $\frac{a}{2} \hkl<0 -1 -1>$ + } + + Type of second defect: \hkl<1 0 0> or equivalent one + + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/100_1.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/100_3.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/100_4.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/100_5.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/100_6.eps} + \end{minipage} + + Type of second defect: \hkl<-1 0 0> or equivalent one + + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/0-10_1.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/-100_3.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/-100_4.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/-100_5.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/0-10_6.eps} + \end{minipage} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Combination of defects + } + + \small + + {\color{blue} + For defect position 3 and 5 (image 2 and 4) the unit cell is translated by + $\frac{a}{2} \hkl<0 -1 -1>$ + } + + Type of second defect: \hkl<0 1 0> or equivalent one + + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/100_1.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/010_3.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/-100_4.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/-100_5.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/100_6.eps} + \end{minipage} + + Type of second defect: \hkl<0 -1 0> or equivalent one + + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/0-10_1.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/0-10_3.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/100_4.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/100_5.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/0-10_6.eps} + \end{minipage} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Combination of defects + } + + \small + + {\color{blue} + For defect position 3 and 5 (image 2 and 4) the unit cell is translated by + $\frac{a}{2} \hkl<0 -1 -1>$ + } + + Type of second defect: Vacancy + + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/vac_1.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/vac_3.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/vac_4.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/vac_5.eps} + \end{minipage} + \begin{minipage}{2.5cm} + \includegraphics[width=2.5cm]{00-1dc/vac_6.eps} + \end{minipage} + + Type of second defect: C Substitutional + + TODO ... + +\end{slide} + \begin{slide} {\large\bf -- 2.20.1