final ice changes

diff --git a/posic/publications/emrs2012.tex b/posic/publications/emrs2012.tex
index c5f6b3e..45c02f5 100644 (file)
--- a/posic/publications/emrs2012.tex
+++ b/posic/publications/emrs2012.tex
@@ -200,7 +200,7 @@ It is worth to note that the bond-centered (BC) configuration constitutes a real
 
 \section{Mobility of the carbon defect}
 
 
 \section{Mobility of the carbon defect}
 

-In the following, the migration barriers of the ground-state C defect are investigated by both, first-principles as well as the empirical method.
+The migration barriers of the ground-state C defect are investigated by both, first-principles as well as the empirical method.

 The migration pathways are shown in Figs.\ref{fig:vasp_mig} and \ref{fig:albe_mig} respectively.
 
 \begin{figure}
 The migration pathways are shown in Figs.\ref{fig:vasp_mig} and \ref{fig:albe_mig} respectively.
 
 \begin{figure}


@@ -219,11 +219,11 @@ The migration pathways are shown in Figs.\ref{fig:vasp_mig} and \ref{fig:albe_mi
 \end{figure}
 
 In qualitative agreement with the results of Capaz~et~al.\  \cite{capaz94}, the lowest migration barrier of the ground-state C$_{\text{i}}$ defect within the quantum-mechanical treatment is found for the path, in which a C$_{\text{i}}$ \hkl[0 0 -1] DB migrates to a C$_{\text{i}}$ \hkl[0 -1 0] DB located at the neighbored Si lattice site in \hkl[1 1 -1] direction.
 \end{figure}
 
 In qualitative agreement with the results of Capaz~et~al.\  \cite{capaz94}, the lowest migration barrier of the ground-state C$_{\text{i}}$ defect within the quantum-mechanical treatment is found for the path, in which a C$_{\text{i}}$ \hkl[0 0 -1] DB migrates to a C$_{\text{i}}$ \hkl[0 -1 0] DB located at the neighbored Si lattice site in \hkl[1 1 -1] direction.

-Calculations in this work reinforce this path by an additional improvement of the quantitative conformance of the barrier height of \unit[0.90]{eV} to experimental values (\unit[0.70-0.87]{eV}) \cite{lindner06,tipping87,song90}.
+Calculations in this work reinforce this path by an additional improvement of the quantitative conformance of the barrier height of \unit[0.90]{eV} to experimental values (\unit[0.70-0.87]{eV}) \cite{song90,lindner06,tipping87}.

 
 In contrast, the empirical approach does not reproduce the same path.
 
 In contrast, the empirical approach does not reproduce the same path.

-Related to the instability of the BC configuration \cite{zirkelbach11}, a pathway involving the C$_{\text{i}}$ \hkl<1 1 0> DB as an intermediate configuration must be considered most plausible.
-Considering a two step diffusion process and assuming equal preexponential factors, an total effective migration barrier 3.5 times higher than the one obtained by first-principles methods is obtained.
+Related to the above mentioned instability of the BC configuration, a pathway involving the C$_{\text{i}}$ \hkl<1 1 0> DB as an intermediate configuration must be considered most plausible \cite{zirkelbach11}.
+Considering a two step diffusion process and assuming equal preexponential factors, a total effective migration barrier 3.5 times higher than the one obtained by first-principles methods is obtained.

 A more detailed description can be found in previous studies \cite{zirkelbach10,zirkelbach11}.
 
 \section{Defect combinations}
 A more detailed description can be found in previous studies \cite{zirkelbach10,zirkelbach11}.
 
 \section{Defect combinations}


@@ -299,7 +299,7 @@ To summarize, these obtained  results suggest an increased participation of C$_{
 
 Results of the MD simulations at \unit[450]{$^{\circ}$C}, an operative and efficient temperature in IBS \cite{lindner01}, indicate the formation of C$_{\text{i}}$ \hkl<1 0 0> DBs if C is inserted into the total simulation volume.
 However, no agglomeration is observed within the simulated time, which was increased up to several nanoseconds.
 
 Results of the MD simulations at \unit[450]{$^{\circ}$C}, an operative and efficient temperature in IBS \cite{lindner01}, indicate the formation of C$_{\text{i}}$ \hkl<1 0 0> DBs if C is inserted into the total simulation volume.
 However, no agglomeration is observed within the simulated time, which was increased up to several nanoseconds.

-To overcome the drastically overestimated migration barriers of the C defect, which hamper C agglomeration, the simulation temperature is successively increased up to ßunit[2050]{$^{\circ}$C}.
+To overcome the drastically overestimated migration barriers of the C defect, which hamper C agglomeration, the simulation temperature is successively increased up to \unit[2050]{$^{\circ}$C}.

 Fig.~\ref{fig:tot} shows the resulting radial distribution function of Si-C bonds for various elevated temperatures.
 \begin{figure}
 \includegraphics[width=\columnwidth]{tot_pc_thesis.ps}
 Fig.~\ref{fig:tot} shows the resulting radial distribution function of Si-C bonds for various elevated temperatures.
 \begin{figure}
 \includegraphics[width=\columnwidth]{tot_pc_thesis.ps}