defect combos + BC revisited

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index a272ffdac1de05ff2bf47b8245a4bbbcac8d28f7..c525f0c856c66368a010fd58365fc69bd32560c0 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1935,6 +1935,43 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Saddle point configuration check
+ }
+
+ Simulations:
+ \begin{itemize}
+  \item Displacing the C atom in the BC configuration
+        \begin{itemize}
+         \item in \hkl<1 -1 0> direction\\
+               $(0.1240, 0.1240, 0.0409) \rightarrow
+                (0.1340, 0.1140, 0.0409)$
+         \item in \hkl<1 0 0> direction\\
+               $(0.1240, 0.1240, 0.0409) \rightarrow
+                (0.1440, 0.1240, 0.0409)$
+        \end{itemize}
+  \item Full relaxation of the configuration
+ \end{itemize}
+
+ Results:
+ \begin{itemize}
+  \item Both displacement simulations relax to
+        the BC configuration
+  \item Obviously the second derivative with respect to the
+        migration direction is also positive
+ \end{itemize}
+
+ \begin{center}
+ $\Downarrow$\\
+ Bond centered configuration is a
+ {\color{blue}real local minimum}
+ and  {\color{red}not} a saddle point configuration
+ \end{center}
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf\boldmath
@@ -2287,6 +2324,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
  Initial C \hkl<0 0 -1> insterstital at: $\frac{1}{4}\hkl<1 1 1>$
 
+ {\footnotesize
  \begin{tabular}{|l|l|l|l|l|l|}
  \hline
  & 2 & 3 & 4 & 5 & 6 \\
@@ -2305,15 +2343,26 @@ C \hkl<0 -1 0> & 3.92/-2.39 & 4.15/-2.16 & \hkl<1 0 0> & \hkl<1 0 0> & \hkl <-1
  \hline
 Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.14 & 6.24/-0.54 & 6.50/-0.50 \\
  \hline
+C$_{\text{sub}}$ & 4.80/0.26 & 4.03/-0.51 & 3.62/-0.93 & 4.39/-0.15 & 5.03/0.49 \\
+\hline
  \end{tabular}\\[0.2cm]
+ }
+
+ \begin{minipage}{8cm}
  Energies: $x/y$\\
  $x$: Defect formation energy of the complex\\
  $y$:
   $E_{\text{f}}^{\text{defect combination}}-
    E_{\text{f}}^{\text{isolated C \hkl<0 0 -1>}}-
    E_{\text{f}}^{\text{isolated 2nd defect}}
-  $\\
-  That is: If $y<0$ $\rightarrow$ favored compared to far-off isolated defects
+  $\\[0.3cm]
+  {\color{blue}
+  If $y<0$ $\rightarrow$ favored compared to far-off isolated defects
+  }
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \includegraphics[width=5.0cm]{00-1dc/energy.ps}
+ \end{minipage}
 
 \end{slide}
 
@@ -2348,6 +2397,23 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \includegraphics[width=2.5cm]{00-1dc/00-1_6.eps}
  \end{minipage}
 
+ \includegraphics[width=5.0cm]{00-1dc/energy_00x.ps}
+
+\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}
@@ -2366,6 +2432,8 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \includegraphics[width=2.5cm]{00-1dc/001_6.eps}
  \end{minipage}
 
+ \includegraphics[width=5.0cm]{00-1dc/energy_001.ps}
+
 \end{slide}
 
 \begin{slide}
@@ -2399,6 +2467,24 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \includegraphics[width=2.5cm]{00-1dc/100_6.eps}
  \end{minipage}
 
+ \includegraphics[width=5.0cm]{00-1dc/energy_100.ps}
+
+\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}
@@ -2417,6 +2503,8 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \includegraphics[width=2.5cm]{00-1dc/0-10_6.eps}
  \end{minipage}
 
+ \includegraphics[width=5.0cm]{00-1dc/energy_x00.ps}
+
 \end{slide}
 
 \begin{slide}
@@ -2450,6 +2538,24 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \includegraphics[width=2.5cm]{00-1dc/100_6.eps}
  \end{minipage}
 
+ \includegraphics[width=5.0cm]{00-1dc/energy_010.ps}
+
+\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}
@@ -2468,6 +2574,8 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \includegraphics[width=2.5cm]{00-1dc/0-10_6.eps}
  \end{minipage}
 
+ \includegraphics[width=5.0cm]{00-1dc/energy_0x0.ps}
+
 \end{slide}
 
 \begin{slide}
@@ -2501,9 +2609,42 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \includegraphics[width=2.5cm]{00-1dc/vac_6.eps}
  \end{minipage}
 
- Type of second defect: C Substitutional
+ \includegraphics[width=5.0cm]{00-1dc/energy_vac.ps}
+
+\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: C$_{\text{sub}}$
+
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_1.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_3.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_4.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_5.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_6.eps}
+ \end{minipage}
 
- TODO ...
+ \includegraphics[width=5.0cm]{00-1dc/energy_csub.ps}
 
 \end{slide}