From 0ceead485ea0fc3953bb1f6cfdf9a5012b502904 Mon Sep 17 00:00:00 2001 From: hackbard Date: Tue, 8 May 2012 07:43:31 +0200 Subject: [PATCH] final ice changes --- posic/publications/emrs2012.tex | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/posic/publications/emrs2012.tex b/posic/publications/emrs2012.tex index c5f6b3e..45c02f5 100644 --- 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} -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} @@ -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. -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. -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} @@ -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. -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} -- 2.20.1