finisched 100 migration

diff --git a/posic/talks/seminar_2010.tex b/posic/talks/seminar_2010.tex
index 5fe206d..1979c85 100644 (file)
--- a/posic/talks/seminar_2010.tex
+++ b/posic/talks/seminar_2010.tex
@@ -342,6 +342,7 @@ Thermal conductivity [W/cmK] & 5.0 & 4.9 & 4.9 & 1.5 & 1.3 & 22 \\
   XTEM micrograph of single crystalline 3C-SiC in Si\hkl(1 0 0)
  }
  \end{minipage}
+\framebox{
  \begin{minipage}{6.3cm}
  \begin{center}
  {\color{blue}
@@ -356,6 +357,7 @@ Thermal conductivity [W/cmK] & 5.0 & 4.9 & 4.9 & 1.5 & 1.3 & 22 \\
  \end{itemize}
  \end{center}
  \end{minipage}
+}
  
 \end{slide}
 
@@ -787,7 +789,7 @@ $E_{\text{f}}=5.18\text{ eV}$\\
 {\tiny
 \begin{tabular}{l c c c c c c c c}
 \hline
- Distances & $r(1C)$ & $r(2C)$ & $r(3C)$ & $r(12)$ & $r(13)$ & $r(34)$ & $r(23)$ & $r(25)$ \\
+ Distances [nm] & $r(1C)$ & $r(2C)$ & $r(3C)$ & $r(12)$ & $r(13)$ & $r(34)$ & $r(23)$ & $r(25)$ \\
 \hline
 Erhart/Albe & 0.175 & 0.329 & 0.186 & 0.226 & 0.300 & 0.343 & 0.423 & 0.425 \\
 VASP & 0.174 & 0.341 & 0.182 & 0.229 & 0.286 & 0.347 & 0.422 & 0.417 \\
@@ -795,7 +797,7 @@ VASP & 0.174 & 0.341 & 0.182 & 0.229 & 0.286 & 0.347 & 0.422 & 0.417 \\
 \end{tabular}\\[0.2cm]
 \begin{tabular}{l c c c c }
 \hline
- Angles & $\theta_1$ & $\theta_2$ & $\theta_3$ & $\theta_4$ \\
+ Angles [$^{\circ}$] & $\theta_1$ & $\theta_2$ & $\theta_3$ & $\theta_4$ \\
 \hline
 Erhart/Albe & 140.2 & 109.9 & 134.4 & 112.8 \\
 VASP & 130.7 & 114.4 & 146.0 & 107.0 \\
@@ -803,7 +805,7 @@ VASP & 130.7 & 114.4 & 146.0 & 107.0 \\
 \end{tabular}\\[0.2cm]
 \begin{tabular}{l c c c}
 \hline
- Displacements & $a$ & $b$ & $|a|+|b|$ \\
+ Displacements [nm]& $a$ & $b$ & $|a|+|b|$ \\
 \hline
 Erhart/Albe & 0.084 & -0.091 & 0.175 \\
 VASP & 0.109 & -0.065 & 0.174 \\
@@ -831,16 +833,449 @@ VASP & 0.109 & -0.065 & 0.174 \\
 \includegraphics[width=3.3cm]{c_pd_vasp/eden.eps}
 \end{picture}
 
+\begin{pspicture}(0,0)(0,0)
+\psellipse[linecolor=green](5.18,5.92)(0.5,0.3)
+\psellipse[linecolor=red](3.45,5.92)(1.0,0.4)
+\psellipse[linecolor=blue](2.7,6.92)(0.9,0.2)
+\psellipse[linecolor=blue](4.65,6.92)(0.9,0.2)
+\end{pspicture}
+
 \end{slide}
 
 \begin{slide}
 
-\footnotesize
+\small
+
+\begin{minipage}{8.5cm}
 
  {\large\bf
-  Bond-centered interstitial configuration\\
+  Bond-centered interstitial configuration\\[-0.1cm]
+ }
+
+\begin{minipage}{3.0cm}
+\includegraphics[width=2.8cm]{c_pd_vasp/bc_2333.eps}\\
+\end{minipage}
+\begin{minipage}{5.2cm}
+\begin{itemize}
+ \item Linear Si-C-Si bond
+ \item Si: one C \& 3 Si neighbours
+ \item Spin polarized calculations
+ \item No saddle point!\\
+       Real local minimum!
+\end{itemize}
+\end{minipage}
+
+\framebox{
+ \tiny
+ \begin{minipage}[t]{6.5cm}
+  \begin{minipage}[t]{1.2cm}
+  {\color{red}Si}\\
+  {\tiny sp$^3$}\\[0.8cm]
+  \underline{${\color{black}\uparrow}$}
+  \underline{${\color{black}\uparrow}$}
+  \underline{${\color{black}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}\\
+  sp$^3$
+  \end{minipage}
+  \begin{minipage}[t]{1.4cm}
+  \begin{center}
+  {\color{red}M}{\color{blue}O}\\[0.8cm]
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  $\sigma_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+  $\sigma_{\text{b}}$
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.0cm}
+  \begin{center}
+  {\color{blue}C}\\
+  {\tiny sp}\\[0.2cm]
+  \underline{${\color{white}\uparrow\uparrow}$}
+  \underline{${\color{white}\uparrow\uparrow}$}\\
+  2p\\[0.4cm]
+  \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}
+  \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}\\
+  sp
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.4cm}
+  \begin{center}
+  {\color{blue}M}{\color{green}O}\\[0.8cm]
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  $\sigma_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\
+  $\sigma_{\text{b}}$
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.2cm}
+  \begin{flushright}
+  {\color{green}Si}\\
+  {\tiny sp$^3$}\\[0.8cm]
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{black}\uparrow}$}
+  \underline{${\color{black}\uparrow}$}
+  \underline{${\color{black}\uparrow}$}\\
+  sp$^3$
+  \end{flushright}
+  \end{minipage}
+ \end{minipage}
+}\\[0.1cm]
+
+\framebox{
+\begin{minipage}{4.5cm}
+\includegraphics[width=4cm]{c_100_mig_vasp/im_spin_diff.eps}
+\end{minipage}
+\begin{minipage}{3.5cm}
+{\color{gray}$\bullet$} Spin up\\
+{\color{green}$\bullet$} Spin down\\
+{\color{blue}$\bullet$} Resulting spin up\\
+{\color{yellow}$\bullet$} Si atoms\\
+{\color{red}$\bullet$} C atom
+\end{minipage}
+}
+
+\end{minipage}
+\begin{minipage}{4.2cm}
+\begin{flushright}
+\includegraphics[width=4.3cm]{c_pd_vasp/bc_2333_ksl.ps}\\
+{\color{green}$\Box$} {\tiny unoccupied}\\
+{\color{red}$\bullet$} {\tiny occupied}
+\end{flushright}
+\end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Migration of the C \hkl<1 0 0> dumbbell interstitial
+ }
+
+\scriptsize
+
+ {\small Investigated pathways}
+
+\begin{minipage}{8.5cm}
+\begin{minipage}{8.3cm}
+\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1>}\\
+\begin{minipage}{2.4cm}
+\includegraphics[width=2.4cm]{c_pd_vasp/100_2333.eps}
+\end{minipage}
+\begin{minipage}{0.4cm}
+$\rightarrow$
+\end{minipage}
+\begin{minipage}{2.4cm}
+\includegraphics[width=2.4cm]{c_pd_vasp/bc_2333.eps}
+\end{minipage}
+\begin{minipage}{0.4cm}
+$\rightarrow$
+\end{minipage}
+\begin{minipage}{2.4cm}
+\includegraphics[width=2.4cm]{c_pd_vasp/100_next_2333.eps}
+\end{minipage}
+\end{minipage}\\
+\begin{minipage}{8.3cm}
+\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 -1 0>}\\
+\begin{minipage}{2.4cm}
+\includegraphics[width=2.4cm]{c_pd_vasp/100_2333.eps}
+\end{minipage}
+\begin{minipage}{0.4cm}
+$\rightarrow$
+\end{minipage}
+\begin{minipage}{2.4cm}
+\includegraphics[width=2.4cm]{c_pd_vasp/00-1-0-10_2333.eps}
+\end{minipage}
+\begin{minipage}{0.4cm}
+$\rightarrow$
+\end{minipage}
+\begin{minipage}{2.4cm}
+\includegraphics[width=2.4cm]{c_pd_vasp/0-10_2333.eps}
+\end{minipage}
+\end{minipage}\\
+\begin{minipage}{8.3cm}
+\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 -1 0> (in place)}\\
+\begin{minipage}{2.4cm}
+\includegraphics[width=2.4cm]{c_pd_vasp/100_2333.eps}
+\end{minipage}
+\begin{minipage}{0.4cm}
+$\rightarrow$
+\end{minipage}
+\begin{minipage}{2.4cm}
+\includegraphics[width=2.4cm]{c_pd_vasp/00-1_ip0-10_2333.eps}
+\end{minipage}
+\begin{minipage}{0.4cm}
+$\rightarrow$
+\end{minipage}
+\begin{minipage}{2.4cm}
+\includegraphics[width=2.4cm]{c_pd_vasp/0-10_ip_2333.eps}
+\end{minipage}
+\end{minipage}
+\end{minipage}
+\framebox{
+\begin{minipage}{4.2cm}
+ {\small Constrained relaxation\\
+         technique (CRT) method}\\
+\includegraphics[width=4cm]{crt_orig.eps}
+\begin{itemize}
+ \item Constrain diffusing atom
+ \item Static constraints 
+\end{itemize}
+\vspace*{0.3cm}
+ {\small Modifications}\\
+\includegraphics[width=4cm]{crt_mod.eps}
+\begin{itemize}
+ \item Constrain all atoms
+ \item Update individual\\
+       constraints
+\end{itemize}
+\end{minipage}
+}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Migration of the C \hkl<1 0 0> dumbbell interstitial
  }
 
+\scriptsize
+
+\framebox{
+\begin{minipage}{5.9cm}
+\begin{flushleft}
+\includegraphics[width=5.8cm]{im_00-1_nosym_sp_fullct_thesis.ps}\\[0.45cm]
+\end{flushleft}
+\begin{center}
+\begin{picture}(0,0)(60,0)
+\includegraphics[width=1cm]{vasp_mig/00-1.eps}
+\end{picture}
+\begin{picture}(0,0)(-5,0)
+\includegraphics[width=1cm]{vasp_mig/bc_00-1_sp.eps}
+\end{picture}
+\begin{picture}(0,0)(-55,0)
+\includegraphics[width=1cm]{vasp_mig/bc.eps}
+\end{picture}
+\begin{picture}(0,0)(12.5,10)
+\includegraphics[width=1cm]{110_arrow.eps}
+\end{picture}
+\begin{picture}(0,0)(90,0)
+\includegraphics[height=0.9cm]{001_arrow.eps}
+\end{picture}
+\end{center}
+\vspace*{0.35cm}
+\end{minipage}
+}
+\begin{minipage}{0.3cm}
+\hfill
+\end{minipage}
+\framebox{
+\begin{minipage}{5.9cm}
+\begin{flushright}
+\includegraphics[width=5.9cm]{vasp_mig/00-1_0-10_nosym_sp_fullct.ps}\\[0.5cm]
+\end{flushright}
+\begin{center}
+\begin{picture}(0,0)(60,0)
+\includegraphics[width=1cm]{vasp_mig/00-1_a.eps}
+\end{picture}
+\begin{picture}(0,0)(5,0)
+\includegraphics[width=1cm]{vasp_mig/00-1_0-10_sp.eps}
+\end{picture}
+\begin{picture}(0,0)(-55,0)
+\includegraphics[width=1cm]{vasp_mig/0-10.eps}
+\end{picture}
+\begin{picture}(0,0)(12.5,10)
+\includegraphics[width=1cm]{100_arrow.eps}
+\end{picture}
+\begin{picture}(0,0)(90,0)
+\includegraphics[height=0.9cm]{001_arrow.eps}
+\end{picture}
+\end{center}
+\vspace*{0.3cm}
+\end{minipage}\\
+}
+
+\vspace*{0.05cm}
+
+\framebox{
+\begin{minipage}{5.9cm}
+\begin{flushleft}
+\includegraphics[width=5.9cm]{vasp_mig/00-1_ip0-10_nosym_sp_fullct.ps}\\[0.6cm]
+\end{flushleft}
+\begin{center}
+\begin{picture}(0,0)(60,0)
+\includegraphics[width=0.9cm]{vasp_mig/00-1_b.eps}
+\end{picture}
+\begin{picture}(0,0)(10,0)
+\includegraphics[width=0.9cm]{vasp_mig/00-1_ip0-10_sp.eps}
+\end{picture}
+\begin{picture}(0,0)(-60,0)
+\includegraphics[width=0.9cm]{vasp_mig/0-10_b.eps}
+\end{picture}
+\begin{picture}(0,0)(12.5,10)
+\includegraphics[width=1cm]{100_arrow.eps}
+\end{picture}
+\begin{picture}(0,0)(90,0)
+\includegraphics[height=0.9cm]{001_arrow.eps}
+\end{picture}
+\end{center}
+\vspace*{0.3cm}
+\end{minipage}
+}
+\begin{minipage}{0.3cm}
+\hfill
+\end{minipage}
+\begin{minipage}{6.5cm}
+VASP results
+\begin{itemize}
+ \item Energetically most favorable path
+       \begin{itemize}
+        \item Path 2
+        \item Activation energy: $\approx$ 0.9 eV 
+        \item Experimental values: 0.73 ... 0.87 eV
+       \end{itemize}
+       $\Rightarrow$ {\color{blue}Diffusion} path identified!
+ \item Reorientation (path 3)
+       \begin{itemize}
+        \item More likely composed of two consecutive steps of type 2
+        \item Experimental values: 0.77 ... 0.88 eV
+       \end{itemize}
+       $\Rightarrow$ {\color{blue}Reorientation} transition identified!
+\end{itemize}
+\end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Migration of the C \hkl<1 0 0> dumbbell interstitial
+ }
+
+\scriptsize
+
+\begin{minipage}{6.5cm}
+
+\framebox{
+\begin{minipage}{5.9cm}
+\begin{flushleft}
+\includegraphics[width=5.9cm]{bc_00-1.ps}\\[2.35cm]
+\end{flushleft}
+\begin{center}
+\begin{pspicture}(0,0)(0,0)
+\psframe[linecolor=red,fillstyle=none](-2.8,1.35)(3.3,2.7)
+\end{pspicture}
+\begin{picture}(0,0)(60,-50)
+\includegraphics[width=1cm]{albe_mig/bc_00-1_red_00.eps}
+\end{picture}
+\begin{picture}(0,0)(5,-50)
+\includegraphics[width=1cm]{albe_mig/bc_00-1_red_01.eps}
+\end{picture}
+\begin{picture}(0,0)(-55,-50)
+\includegraphics[width=1cm]{albe_mig/bc_00-1_red_02.eps}
+\end{picture}
+\begin{picture}(0,0)(12.5,-40)
+\includegraphics[width=1cm]{110_arrow.eps}
+\end{picture}
+\begin{picture}(0,0)(90,-45)
+\includegraphics[height=0.9cm]{001_arrow.eps}
+\end{picture}\\
+\begin{pspicture}(0,0)(0,0)
+\psframe[linecolor=blue,fillstyle=none](-2.8,0)(3.3,1.6)
+\end{pspicture}
+\begin{picture}(0,0)(60,-15)
+\includegraphics[width=0.9cm]{albe_mig/bc_00-1_01.eps}
+\end{picture}
+\begin{picture}(0,0)(35,-15)
+\includegraphics[width=0.9cm]{albe_mig/bc_00-1_02.eps}
+\end{picture}
+\begin{picture}(0,0)(-5,-15)
+\includegraphics[width=0.9cm]{albe_mig/bc_00-1_03.eps}
+\end{picture}
+\begin{picture}(0,0)(-55,-15)
+\includegraphics[width=0.9cm]{albe_mig/bc_00-1_04.eps}
+\end{picture}
+\begin{picture}(0,0)(12.5,-5)
+\includegraphics[width=1cm]{100_arrow.eps}
+\end{picture}
+\begin{picture}(0,0)(90,-15)
+\includegraphics[height=0.9cm]{010_arrow.eps}
+\end{picture}
+\end{center}
+\end{minipage}
+}\\[0.1cm]
+
+\begin{minipage}{5.9cm}
+Erhart/Albe results
+\begin{itemize}
+ \item Lowest activation energy: $\approx$ 2.2 eV
+ \item 2.4 times higher than VASP
+ \item Different pathway
+ \item Transition minima ($\rightarrow$ \hkl<1 1 0> dumbbell)
+\end{itemize}
+\end{minipage}
+
+\end{minipage}
+\begin{minipage}{6.5cm}
+
+\framebox{
+\begin{minipage}{5.9cm}
+\begin{flushright}
+\includegraphics[width=5.9cm]{00-1_0-10.ps}\\[0.75cm]
+\end{flushright}
+\begin{center}
+\begin{pspicture}(0,0)(0,0)
+\psframe[linecolor=red,fillstyle=none](-2.8,-0.25)(3.3,1.1)
+\end{pspicture}
+\begin{picture}(0,0)(60,-5)
+\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_00.eps}
+\end{picture}
+\begin{picture}(0,0)(0,-5)
+\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_min.eps}
+\end{picture}
+\begin{picture}(0,0)(-55,-5)
+\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_03.eps}
+\end{picture}
+\begin{picture}(0,0)(12.5,5)
+\includegraphics[width=1cm]{100_arrow.eps}
+\end{picture}
+\begin{picture}(0,0)(90,0)
+\includegraphics[height=0.9cm]{001_arrow.eps}
+\end{picture}
+\end{center}
+\vspace{0.2cm}
+\end{minipage}
+}\\[0.2cm]
+
+\framebox{
+\begin{minipage}{5.9cm}
+\includegraphics[width=5.9cm]{00-1_ip0-10.ps}
+\end{minipage}
+}
+
+\end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Migration involving the C \hkl<1 1 0> dumbbell interstitial
+ }
+
+\scriptsize
+
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Combinations of point defects
+ }
+
+\scriptsize
+
 
 \end{slide}