started with 110 - x mig (albe)

diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex
index c739087..d7f3052 100644 (file)
--- a/posic/thesis/defects.tex
+++ b/posic/thesis/defects.tex
@@ -723,35 +723,53 @@ However, in some cases  a time constant of 100 fs resuls in lower barriers and,
 
 \begin{figure}[th!]
 \begin{center}
 
 \begin{figure}[th!]
 \begin{center}

-\includegraphics[width=13cm]{bc_00-1.ps}\\[1.8cm]
+\includegraphics[width=13cm]{bc_00-1.ps}\\[5.6cm]

 \begin{pspicture}(0,0)(0,0)
 \begin{pspicture}(0,0)(0,0)

-\psframe*[linecolor=blue,fillstyle=none,fillcolor=white](-8,3)(7,0)
+\psframe[linecolor=red,fillstyle=none](-7,2.7)(7.2,6)

 \end{pspicture}
 \end{pspicture}

-\begin{picture}(0,0)(160,0)
+\begin{picture}(0,0)(140,-100)
+\includegraphics[width=2.4cm]{albe_mig/bc_00-1_red_00.eps}
+\end{picture}
+\begin{picture}(0,0)(10,-100)
+\includegraphics[width=2.4cm]{albe_mig/bc_00-1_red_01.eps}
+\end{picture}
+\begin{picture}(0,0)(-120,-100)
+\includegraphics[width=2.4cm]{albe_mig/bc_00-1_red_02.eps}
+\end{picture}
+\begin{picture}(0,0)(25,-80)
+\includegraphics[width=2.5cm]{110_arrow.eps}
+\end{picture}
+\begin{picture}(0,0)(215,-100)
+\includegraphics[height=2.2cm]{001_arrow.eps}
+\end{picture}\\
+\begin{pspicture}(0,0)(0,0)
+\psframe[linecolor=blue,fillstyle=none](-7,-0.5)(7.2,2.8)
+\end{pspicture}
+\begin{picture}(0,0)(160,-10)

 \includegraphics[width=2.2cm]{albe_mig/bc_00-1_01.eps}
 \end{picture}
 \includegraphics[width=2.2cm]{albe_mig/bc_00-1_01.eps}
 \end{picture}

-\begin{picture}(0,0)(100,0)
+\begin{picture}(0,0)(100,-10)

 \includegraphics[width=2.2cm]{albe_mig/bc_00-1_02.eps}
 \end{picture}
 \includegraphics[width=2.2cm]{albe_mig/bc_00-1_02.eps}
 \end{picture}

-\begin{picture}(0,0)(10,0)
+\begin{picture}(0,0)(10,-10)

 \includegraphics[width=2.2cm]{albe_mig/bc_00-1_03.eps}
 \end{picture}
 \includegraphics[width=2.2cm]{albe_mig/bc_00-1_03.eps}
 \end{picture}

-\begin{picture}(0,0)(-120,0)
+\begin{picture}(0,0)(-120,-10)

 \includegraphics[width=2.2cm]{albe_mig/bc_00-1_04.eps}
 \end{picture}
 \includegraphics[width=2.2cm]{albe_mig/bc_00-1_04.eps}
 \end{picture}

-\begin{picture}(0,0)(25,20)
+\begin{picture}(0,0)(25,10)

 \includegraphics[width=2.5cm]{100_arrow.eps}
 \end{picture}
 \includegraphics[width=2.5cm]{100_arrow.eps}
 \end{picture}

-\begin{picture}(0,0)(215,0)
+\begin{picture}(0,0)(215,-10)

 \includegraphics[height=2.2cm]{010_arrow.eps}
 \end{picture}
 \end{center}
 \includegraphics[height=2.2cm]{010_arrow.eps}
 \end{picture}
 \end{center}

-\caption{Migration barrier of the bond-centered to \hkl<0 0 -1> dumbbell transition using the classical Erhard/Albe potential.}
+\caption{Migration barrier and structures of the bond-centered to \hkl<0 0 -1> dumbbell transition using the classical Erhard/Albe potential.}

 \label{fig:defects:cp_bc_00-1_mig}
 % red: ./visualize -w 640 -h 480 -d saves/c_in_si_mig_bc_00-1_s20 -nll -0.56 -0.56 -0.7 -fur 0.2 0.2 0.0 -c 0.75 -1.25 -0.25 -L -0.25 -0.25 -0.25 -r 0.6 -B 0.1
 % blue: ./visualize -w 640 -h 480 -d saves/c_in_si_mig_bc_00-1_s20_tr100/ -nll -0.56 -0.56 -0.7 -fur 0.2 0.2 0.0 -c 0.0 -0.25 1.0 -L 0.0 -0.25 -0.25 -r 0.6 -B 0.1
 \end{figure}
 \label{fig:defects:cp_bc_00-1_mig}
 % red: ./visualize -w 640 -h 480 -d saves/c_in_si_mig_bc_00-1_s20 -nll -0.56 -0.56 -0.7 -fur 0.2 0.2 0.0 -c 0.75 -1.25 -0.25 -L -0.25 -0.25 -0.25 -r 0.6 -B 0.1
 % blue: ./visualize -w 640 -h 480 -d saves/c_in_si_mig_bc_00-1_s20_tr100/ -nll -0.56 -0.56 -0.7 -fur 0.2 0.2 0.0 -c 0.0 -0.25 1.0 -L 0.0 -0.25 -0.25 -r 0.6 -B 0.1
 \end{figure}

-Figure \ref{fig:defects:cp_bc_00-1_mig} shows the migration barrier of the bond-centered to \hkl<0 0 -1> dumbbell transition.
+Figure \ref{fig:defects:cp_bc_00-1_mig} shows the migration barrier iand corresponding structures of the bond-centered to \hkl<0 0 -1> dumbbell transition.

 Since the bond-centered configuration is unstable relaxing into the \hkl<1 1 0> C-Si dumbbell interstitial configuration within this potential the low kinetic energy state is used as a starting configuration.
 Depending on the time constant activation energies of 2.4 eV and 2.2 eV respectively are obtained.
 The migration path obtained by simulations with a time constant of 1 fs remains in the \hkl(1 1 0) plane.
 Since the bond-centered configuration is unstable relaxing into the \hkl<1 1 0> C-Si dumbbell interstitial configuration within this potential the low kinetic energy state is used as a starting configuration.
 Depending on the time constant activation energies of 2.4 eV and 2.2 eV respectively are obtained.
 The migration path obtained by simulations with a time constant of 1 fs remains in the \hkl(1 1 0) plane.


@@ -761,9 +779,28 @@ However, the investigated pathways cover an activation energy approximately twic
 
 \begin{figure}[th!]
 \begin{center}
 
 \begin{figure}[th!]
 \begin{center}

-\includegraphics[width=13cm]{00-1_0-10.ps}
+\includegraphics[width=13cm]{00-1_0-10.ps}\\[2.4cm]
+\begin{pspicture}(0,0)(0,0)
+\psframe[linecolor=red,fillstyle=none](-6,-0.5)(7.2,2.8)
+\end{pspicture}
+\begin{picture}(0,0)(130,-10)
+\includegraphics[width=2.2cm]{albe_mig/00-1_0-10_red_00.eps}
+\end{picture}
+\begin{picture}(0,0)(0,-10)
+\includegraphics[width=2.2cm]{albe_mig/00-1_0-10_red_min.eps}
+\end{picture}
+\begin{picture}(0,0)(-120,-10)
+\includegraphics[width=2.2cm]{albe_mig/00-1_0-10_red_03.eps}
+\end{picture}
+\begin{picture}(0,0)(25,10)
+\includegraphics[width=2.5cm]{100_arrow.eps}
+\end{picture}
+\begin{picture}(0,0)(185,-10)
+\includegraphics[height=2.2cm]{001_arrow.eps}
+\end{picture}

 \end{center}
 \end{center}

-\caption{Migration barrier of the \hkl<0 0 -1> to \hkl<0 -1 0> C-Si dumbbell transition using the classical Erhard/Albe potential.}
+\caption{Migration barrier and structures of the \hkl<0 0 -1> to \hkl<0 -1 0> C-Si dumbbell transition using the classical Erhard/Albe potential.}
+% red: ./visualize -w 640 -h 480 -d saves/c_in_si_mig_00-1_0-10_s20 -nll -0.56 -0.56 -0.8 -fur 0.3 0.2 0 -c -0.125 -1.7 0.7 -L -0.125 -0.25 -0.25 -r 0.6 -B 0.1

 \label{fig:defects:cp_00-1_0-10_mig}
 \end{figure}
 \begin{figure}[th!]
 \label{fig:defects:cp_00-1_0-10_mig}
 \end{figure}
 \begin{figure}[th!]


@@ -776,15 +813,21 @@ However, the investigated pathways cover an activation energy approximately twic
 Figure \ref{fig:defects:cp_00-1_0-10_mig} and \ref{fig:defects:cp_00-1_ip0-10_mig} show the migration barriers of \hkl<0 0 -1> to \hkl<0 -1 0> C-Si dumbbell transition, with a transition of the C atom to the neighboured lattice site in the first case and a reorientation within the same lattice site in the latter case.
 Both pathways look similar.
 A local minimum exists inbetween two peaks of the graph.
 Figure \ref{fig:defects:cp_00-1_0-10_mig} and \ref{fig:defects:cp_00-1_ip0-10_mig} show the migration barriers of \hkl<0 0 -1> to \hkl<0 -1 0> C-Si dumbbell transition, with a transition of the C atom to the neighboured lattice site in the first case and a reorientation within the same lattice site in the latter case.
 Both pathways look similar.
 A local minimum exists inbetween two peaks of the graph.

-The corresponding configuration looks similar to the \hkl<1 1 0> configuration.
+The corresponding configuration, which is illustrated for the migration simulation with a time constant of 1 fs, looks similar to the \hkl<1 1 0> configuration.

 Indeed, this configuration is obtained by relaxation simulations without constraints of configurations near the minimum.
 Activation energies of roughly 2.8 eV and 2.7 eV respectively are needed for migration.
 
 Indeed, this configuration is obtained by relaxation simulations without constraints of configurations near the minimum.
 Activation energies of roughly 2.8 eV and 2.7 eV respectively are needed for migration.
 

+The \hkl<1 1 0> configuration seems to play a decisive role in all migration pathways.
+In the first migration path it is the configuration resulting from a further relaxation of the rather unstable bond-centered configuration, which is fixed to be a transition point.
+The last two  pathways show configurations almost identical to the \hkl<1 1 0> configuration, which constitute a local minimum within the pathway.
+Thus, migration pathways with the \hkl<1 1 0> C-Si dumbbell interstitial configuration as a starting or final configuration are further investigated.
+Figure ... shows ...
+
+
+The

 ... diffusion ...
 ... indicate a problem that is formulated and discussed in more detail in section ...
 
 ... diffusion ...
 ... indicate a problem that is formulated and discussed in more detail in section ...
 

-Since the \hkl<1 1 0> configuration einnehmen a besondere role in all migration pathways migrations mit dieser configuration are investigated further.
-...

 
 \section{Combination of point defects}
 
 
 \section{Combination of point defects}