From e2874015b40bdaae43d48160d6dcd7e8610c1b8c Mon Sep 17 00:00:00 2001 From: hackbard Date: Thu, 6 Aug 2009 16:09:58 +0200 Subject: [PATCH] preliminary migration results (vasp) --- posic/talks/upb-ua-xc.tex | 54 ++++++++++++++++++++++++++------------- 1 file changed, 36 insertions(+), 18 deletions(-) diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index b1483e6..87d30d1 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -919,28 +919,32 @@ POTIM = 0.1 \begin{slide} {\large\bf - C 100 interstitial migration along 110 in c-Si (Albe potential)\\ + C 100 interstitial migration along 110 in c-Si (Albe potential) } {\color{blue}New approach:}\\ Place interstitial carbon atom at the respective coordinates into a perfect c-Si matrix!\\ - {\color{red}Problem:}\\ + {\color{blue}Problem:}\\ Too high forces due to the small distance of the C atom to the Si atom sharing the lattice site.\\ - {\color{green}Solution:} - Slightly displace the Si atom\\ + {\color{blue}Solution:} + \begin{itemize} + \item {\color{red}Slightly displace the Si atom} + (Video \href{../video/c_in_si_pmig_albe.avi}{$\rhd_{\text{local}}$ } $|$ + \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pmig_albe.avi}{$\rhd_{\text{remote url}}$}) + \item {\color{green}Immediately quench the system} + (Video \href{../video/c_in_si_pqmig_albe.avi}{$\rhd_{\text{local}}$ } $|$ + \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pqmig_albe.avi}{$\rhd_{\text{remote url}}$}) + \end{itemize} \begin{minipage}{6.5cm} - Result: - (Video \href{../video/c_in_si_pmig_albe.avi}{$\rhd_{\text{local}}$ } $|$ - \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pmig_albe.avi}{$\rhd_{\text{remote url}}$})\\ - \includegraphics[width=6cm]{c_100_110pmig_01_albe.ps} + \includegraphics[width=6cm]{c_100_110pqmig_01_albe.ps} \end{minipage} \begin{minipage}{6cm} \begin{itemize} - \item Jump in energy (25 and 75 \%) corresponds to the abrupt - structural change (as seen in the video) + \item Jump in energy corresponds to the abrupt + structural change (as seen in the videos) \item Due to the abrupt changes in structure and energy this is {\color{red}not} the correct migration path and energy!?! \end{itemize} @@ -955,17 +959,31 @@ POTIM = 0.1 } \small - \vspace*{1cm} - \ldots simulations running! - \vspace*{1cm} - \begin{minipage}{5cm} - - \end{minipage} + {\color{blue}Method:} + \begin{itemize} + \item Place interstitial carbon atom at the respective coordinates + into perfect c-Si + \item 110 direction fixed for the C atom + \item $4\times 4\times 3$ Type 1, $198+1$ atoms + \item Atoms with $x=0$ or $y=0$ or $z=0$ fixed + \end{itemize} + {\color{blue}Results:} + (Video \href{../video/c_in_si_pmig_vasp.avi}{$\rhd_{\text{local}}$ } $|$ + \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pmig_vasp.avi}{$\rhd_{\text{remote url}}$})\\ \begin{minipage}{7cm} - + \includegraphics[width=7cm]{c_100_110pmig_01_vasp.ps} + \end{minipage} + \begin{minipage}{5.5cm} + \begin{itemize} + \item Characteristics nearly equal to classical calulations + \item Approximately half of the classical energy + needed for migration + \end{itemize} + \begin{center} + Preliminary: 20 \% calculation still running + \end{center} \end{minipage} - \end{slide} -- 2.39.2