From 746f2f655599d7f94bf80cd968e6980f3f6f423e Mon Sep 17 00:00:00 2001 From: hackbard Date: Tue, 8 Nov 2011 15:32:04 +0100 Subject: [PATCH] defect combos --- posic/talks/mpi_app.tex | 326 ++++++++-------------------------------- 1 file changed, 66 insertions(+), 260 deletions(-) diff --git a/posic/talks/mpi_app.tex b/posic/talks/mpi_app.tex index b782948..3410dca 100644 --- a/posic/talks/mpi_app.tex +++ b/posic/talks/mpi_app.tex @@ -1458,9 +1458,6 @@ $\Rightarrow$ $sp^2$ hybridization \end{slide} -% continue here -\fi - \begin{slide} \headphd @@ -1473,7 +1470,7 @@ $\Rightarrow$ $sp^2$ hybridization \vspace{0.1cm} \begin{minipage}{6.8cm} -\underline{\hkl[0 0 -1] $\rightarrow$ \hkl[0 0 1]}\\ +\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 0 1]}\\ \begin{minipage}{2.0cm} \includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps} \end{minipage} @@ -1495,10 +1492,11 @@ $\Rightarrow$ Migration barrier to reach BC | $\Delta E=\unit[1.2]{eV}$ \end{minipage} \begin{minipage}{5.4cm} \includegraphics[width=6.0cm]{im_00-1_nosym_sp_fullct_thesis_vasp_s.ps} -\end{minipage}\\[0.4cm] +\end{minipage}\\[0.2cm] +%\hrule % \begin{minipage}{6.8cm} -\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 -1 0>}\\ +\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 -1 0]}\\ \begin{minipage}{2.0cm} \includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps} \end{minipage} @@ -1520,7 +1518,7 @@ Note: Change in orientation \end{minipage} \begin{minipage}{5.4cm} \includegraphics[width=6.0cm]{00-1_0-10_vasp_s.ps} -\end{minipage}\\[0.2cm] +\end{minipage}\\[0.1cm] % \begin{center} Reorientation pathway composed of two consecutive processes of the above type @@ -1528,300 +1526,108 @@ Reorientation pathway composed of two consecutive processes of the above type \end{slide} -\end{document} -\ifnum1=0 - \begin{slide} - {\large\bf\boldmath - Migration of the C \hkl<1 0 0> dumbbell interstitial - } - -\scriptsize - -\framebox{ -\begin{minipage}{5.9cm} -\begin{flushleft} -\includegraphics[width=5.8cm]{im_00-1_nosym_sp_fullct_thesis.ps}\\[0.45cm] -\end{flushleft} -\begin{center} -\begin{picture}(0,0)(60,0) -\includegraphics[width=1cm]{vasp_mig/00-1.eps} -\end{picture} -\begin{picture}(0,0)(-5,0) -\includegraphics[width=1cm]{vasp_mig/bc_00-1_sp.eps} -\end{picture} -\begin{picture}(0,0)(-55,0) -\includegraphics[width=1cm]{vasp_mig/bc.eps} -\end{picture} -\begin{picture}(0,0)(12.5,10) -\includegraphics[width=1cm]{110_arrow.eps} -\end{picture} -\begin{picture}(0,0)(90,0) -\includegraphics[height=0.9cm]{001_arrow.eps} -\end{picture} -\end{center} -\vspace*{0.35cm} -\end{minipage} -} -\begin{minipage}{0.3cm} -\hfill -\end{minipage} -\framebox{ -\begin{minipage}{5.9cm} -\begin{flushright} -\includegraphics[width=5.9cm]{vasp_mig/00-1_0-10_nosym_sp_fullct.ps}\\[0.5cm] -\end{flushright} -\begin{center} -\begin{picture}(0,0)(60,0) -\includegraphics[width=1cm]{vasp_mig/00-1_a.eps} -\end{picture} -\begin{picture}(0,0)(5,0) -\includegraphics[width=1cm]{vasp_mig/00-1_0-10_sp.eps} -\end{picture} -\begin{picture}(0,0)(-55,0) -\includegraphics[width=1cm]{vasp_mig/0-10.eps} -\end{picture} -\begin{picture}(0,0)(12.5,10) -\includegraphics[width=1cm]{100_arrow.eps} -\end{picture} -\begin{picture}(0,0)(90,0) -\includegraphics[height=0.9cm]{001_arrow.eps} -\end{picture} -\end{center} -\vspace*{0.3cm} -\end{minipage}\\ -} - -\vspace*{0.05cm} - -\framebox{ -\begin{minipage}{5.9cm} -\begin{flushleft} -\includegraphics[width=5.9cm]{vasp_mig/00-1_ip0-10_nosym_sp_fullct.ps}\\[0.6cm] -\end{flushleft} -\begin{center} -\begin{picture}(0,0)(60,0) -\includegraphics[width=0.9cm]{vasp_mig/00-1_b.eps} -\end{picture} -\begin{picture}(0,0)(10,0) -\includegraphics[width=0.9cm]{vasp_mig/00-1_ip0-10_sp.eps} -\end{picture} -\begin{picture}(0,0)(-60,0) -\includegraphics[width=0.9cm]{vasp_mig/0-10_b.eps} -\end{picture} -\begin{picture}(0,0)(12.5,10) -\includegraphics[width=1cm]{100_arrow.eps} -\end{picture} -\begin{picture}(0,0)(90,0) -\includegraphics[height=0.9cm]{001_arrow.eps} -\end{picture} -\end{center} -\vspace*{0.3cm} -\end{minipage} +\headphd +{\large\bf\boldmath + C interstitial migration --- analytical potential } -\begin{minipage}{0.3cm} -\hfill -\end{minipage} -\begin{minipage}{6.5cm} -VASP results -\begin{itemize} - \item Energetically most favorable path - \begin{itemize} - \item Path 2 - \item Activation energy: $\approx$ 0.9 eV - \item Experimental values: 0.73 ... 0.87 eV - \end{itemize} - $\Rightarrow$ {\color{blue}Diffusion} path identified! - \item Reorientation (path 3) - \begin{itemize} - \item More likely composed of two consecutive steps of type 2 - \item Experimental values: 0.77 ... 0.88 eV - \end{itemize} - $\Rightarrow$ {\color{blue}Reorientation} transition identified! -\end{itemize} -\end{minipage} - -\end{slide} - -\begin{slide} - - {\large\bf\boldmath - Migration of the C \hkl<1 0 0> dumbbell interstitial - } \scriptsize - \vspace{0.1cm} - -\begin{minipage}{6.5cm} - -\framebox{ -\begin{minipage}[t]{5.9cm} -\begin{flushleft} -\includegraphics[width=5.9cm]{bc_00-1.ps}\\[2.35cm] -\end{flushleft} -\begin{center} -\begin{pspicture}(0,0)(0,0) -\psframe[linecolor=red,fillstyle=none](-2.8,1.35)(3.3,2.7) -\end{pspicture} -\begin{picture}(0,0)(60,-50) -\includegraphics[width=1cm]{albe_mig/bc_00-1_red_00.eps} -\end{picture} -\begin{picture}(0,0)(5,-50) -\includegraphics[width=1cm]{albe_mig/bc_00-1_red_01.eps} -\end{picture} -\begin{picture}(0,0)(-55,-50) -\includegraphics[width=1cm]{albe_mig/bc_00-1_red_02.eps} -\end{picture} -\begin{picture}(0,0)(12.5,-40) -\includegraphics[width=1cm]{110_arrow.eps} -\end{picture} -\begin{picture}(0,0)(90,-45) -\includegraphics[height=0.9cm]{001_arrow.eps} -\end{picture}\\ -\begin{pspicture}(0,0)(0,0) -\psframe[linecolor=blue,fillstyle=none](-2.8,0)(3.3,1.6) -\end{pspicture} -\begin{picture}(0,0)(60,-15) -\includegraphics[width=0.9cm]{albe_mig/bc_00-1_01.eps} -\end{picture} -\begin{picture}(0,0)(35,-15) -\includegraphics[width=0.9cm]{albe_mig/bc_00-1_02.eps} -\end{picture} -\begin{picture}(0,0)(-5,-15) -\includegraphics[width=0.9cm]{albe_mig/bc_00-1_03.eps} -\end{picture} -\begin{picture}(0,0)(-55,-15) -\includegraphics[width=0.9cm]{albe_mig/bc_00-1_04.eps} -\end{picture} -\begin{picture}(0,0)(12.5,-5) -\includegraphics[width=1cm]{100_arrow.eps} -\end{picture} -\begin{picture}(0,0)(90,-15) -\includegraphics[height=0.9cm]{010_arrow.eps} -\end{picture} -\end{center} -\end{minipage} -}\\[0.1cm] +\vspace{0.3cm} -\begin{minipage}{5.9cm} -Erhart/Albe results +\begin{minipage}[t]{6.0cm} +{\bf\boldmath BC to \hkl[0 0 -1] transition}\\[0.2cm] +\includegraphics[width=6.0cm]{bc_00-1_albe_s.ps}\\ \begin{itemize} - \item Lowest activation energy: $\approx$ 2.2 eV - \item 2.4 times higher than VASP + \item Lowermost migration barrier + \item $\Delta E \approx \unit[2.2]{eV}$ + \item 2.4 times higher than ab initio result \item Different pathway \end{itemize} \end{minipage} - -\end{minipage} -\begin{minipage}{6.5cm} - -\framebox{ -\begin{minipage}{5.9cm} -%\begin{flushright} -%\includegraphics[width=5.9cm]{00-1_0-10.ps}\\[0.75cm] -%\end{flushright} -%\begin{center} -%\begin{pspicture}(0,0)(0,0) -%\psframe[linecolor=red,fillstyle=none](-2.8,-0.25)(3.3,1.1) -%\end{pspicture} -%\begin{picture}(0,0)(60,-5) -%\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_00.eps} -%\end{picture} -%\begin{picture}(0,0)(0,-5) -%\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_min.eps} -%\end{picture} -%\begin{picture}(0,0)(-55,-5) -%\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_03.eps} -%\end{picture} -%\begin{picture}(0,0)(12.5,5) -%\includegraphics[width=1cm]{100_arrow.eps} -%\end{picture} -%\begin{picture}(0,0)(90,0) -%\includegraphics[height=0.9cm]{001_arrow.eps} -%\end{picture} -%\end{center} -%\vspace{0.2cm} -%\end{minipage} -%}\\[0.2cm] -% -%\framebox{ -%\begin{minipage}{5.9cm} -\includegraphics[width=5.9cm]{00-1_110_0-10_mig_albe.ps} +\begin{minipage}[t]{0.2cm} +\hfill \end{minipage} -}\\[0.1cm] - -\begin{minipage}{5.9cm} -Transition involving \ci{} \hkl<1 1 0> +\begin{minipage}[t]{6.0cm} +{\bf\boldmath Transition involving a \hkl<1 1 0> configuration} +\vspace{0.1cm} \begin{itemize} \item Bond-centered configuration unstable\\ $\rightarrow$ \ci{} \hkl<1 1 0> dumbbell - \item Transition minima of path 2 \& 3\\ - $\rightarrow$ \ci{} \hkl<1 1 0> dumbbell - \item Activation energy: $\approx$ 2.2 eV \& 0.9 eV - \item 2.4 - 3.4 times higher than VASP - \item Rotation of dumbbell orientation + \item Minima of the \hkl[0 0 -1] to \hkl[0 -1 0] transition\\ + $\rightarrow$ \ci{} \hkl<1 1 0> DB \end{itemize} \vspace{0.1cm} +\includegraphics[width=6.0cm]{00-1_110_0-10_mig_albe.ps} +\begin{itemize} + \item $\Delta E \approx \unit[2.2]{eV} \text{ \& } \unit[0.9]{eV}$ + \item 2.4 -- 3.4 times higher than ab initio result + \item After all: Change of the DB orientation +\end{itemize} +\end{minipage} + +\vspace{0.5cm} \begin{center} -{\color{blue}Overestimated diffusion barrier} +{\color{red}\bf Drastically overestimated diffusion barrier} \end{center} -\end{minipage} -\end{minipage} +\begin{pspicture}(0,0)(0,0) +\psline[linewidth=0.05cm,linecolor=gray](6.1,1.0)(6.1,9.3) +\end{pspicture} \end{slide} +% continue here +\fi + \begin{slide} - {\large\bf\boldmath - Combinations with a C-Si \hkl<1 0 0>-type interstitial - } +\headphd +{\large\bf\boldmath + Defect combinations +} \small -\vspace*{0.1cm} - -Binding energy: -$ -E_{\text{b}}= -E_{\text{f}}^{\text{defect combination}}- -E_{\text{f}}^{\text{C \hkl<0 0 -1> dumbbell}}- -E_{\text{f}}^{\text{2nd defect}} -$ - -\vspace*{0.1cm} +\vspace{0.2cm} +\begin{minipage}{9cm} {\scriptsize +Combinations of an initially created \ci{} \hkl[0 0 -1] DB\\ \begin{tabular}{l c c c c c c} \hline $E_{\text{b}}$ [eV] & 1 & 2 & 3 & 4 & 5 & R\\ \hline - \hkl<0 0 -1> & {\color{red}-0.08} & -1.15 & {\color{red}-0.08} & 0.04 & -1.66 & -0.19\\ - \hkl<0 0 1> & 0.34 & 0.004 & -2.05 & 0.26 & -1.53 & -0.19\\ - \hkl<0 -1 0> & {\color{orange}-2.39} & -0.17 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\ - \hkl<0 1 0> & {\color{cyan}-2.25} & -1.90 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\ - \hkl<-1 0 0> & {\color{orange}-2.39} & -0.36 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\ - \hkl<1 0 0> & {\color{cyan}-2.25} & -2.16 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\ + \hkl[0 0 -1] & {\color{red}-0.08} & -1.15 & {\color{red}-0.08} & 0.04 & -1.66 & -0.19\\ + \hkl[0 0 1] & 0.34 & 0.004 & -2.05 & 0.26 & -1.53 & -0.19\\ + \hkl[0 -1 0] & {\color{orange}-2.39} & -0.17 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\ + \hkl[0 1 0] & {\color{cyan}-2.25} & -1.90 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\ + \hkl[-1 0 0] & {\color{orange}-2.39} & -0.36 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\ + \hkl[1 0 0] & {\color{cyan}-2.25} & -2.16 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\ \hline - C substitutional (C$_{\text{S}}$) & 0.26 & -0.51 & -0.93 & -0.15 & 0.49 & -0.05\\ - Vacancy & -5.39 ($\rightarrow$ C$_{\text{S}}$) & -0.59 & -3.14 & -0.54 & -0.50 & -0.31\\ + C$_{\text{sub}}$ & 0.26 & -0.51 & -0.93 & -0.15 & 0.49 & -0.05\\ + Vacancy & -5.39 ($\rightarrow$ C$_{\text{sub}}$) & -0.59 & -3.14 & -0.54 & -0.50 & -0.31\\ \hline \end{tabular} } +\end{minipage} +\begin{minipage}{3cm} +\includegraphics[width=3.5cm]{comb_pos.eps} +\end{minipage} \vspace*{0.3cm} \footnotesize -\begin{minipage}[t]{3.8cm} -\underline{\hkl<1 0 0> at position 1}\\[0.1cm] -\includegraphics[width=3.5cm]{00-1dc/2-25.eps} +\begin{minipage}[t]{3.2cm} +\underline{\hkl[1 0 0] at position 1}\\[0.1cm] +\includegraphics[width=2.8cm]{00-1dc/2-25.eps} \end{minipage} -\begin{minipage}[t]{3.5cm} -\underline{\hkl<0 -1 0> at position 1}\\[0.1cm] -\includegraphics[width=3.2cm]{00-1dc/2-39.eps} +\begin{minipage}[t]{3.2cm} +\underline{\hkl[0 -1 0] at position 1}\\[0.1cm] +\includegraphics[width=2.8cm]{00-1dc/2-39.eps} \end{minipage} \begin{minipage}[t]{5.5cm} \begin{itemize} @@ -1838,12 +1644,12 @@ $ \end{itemize} \end{minipage} -\begin{picture}(0,0)(-295,-130) -\includegraphics[width=3.5cm]{comb_pos.eps} -\end{picture} \end{slide} +\end{document} +\ifnum1=0 + \begin{slide} {\large\bf\boldmath -- 2.39.2