From 947075f1be4b4fa568c12863eeefc80e810000ee Mon Sep 17 00:00:00 2001 From: hackbard Date: Tue, 15 Jun 2010 16:56:57 +0200 Subject: [PATCH] finisched 100 migration --- posic/talks/seminar_2010.tex | 445 ++++++++++++++++++++++++++++++++++- 1 file changed, 440 insertions(+), 5 deletions(-) diff --git a/posic/talks/seminar_2010.tex b/posic/talks/seminar_2010.tex index 5fe206d..1979c85 100644 --- a/posic/talks/seminar_2010.tex +++ b/posic/talks/seminar_2010.tex @@ -342,6 +342,7 @@ Thermal conductivity [W/cmK] & 5.0 & 4.9 & 4.9 & 1.5 & 1.3 & 22 \\ XTEM micrograph of single crystalline 3C-SiC in Si\hkl(1 0 0) } \end{minipage} +\framebox{ \begin{minipage}{6.3cm} \begin{center} {\color{blue} @@ -356,6 +357,7 @@ Thermal conductivity [W/cmK] & 5.0 & 4.9 & 4.9 & 1.5 & 1.3 & 22 \\ \end{itemize} \end{center} \end{minipage} +} \end{slide} @@ -787,7 +789,7 @@ $E_{\text{f}}=5.18\text{ eV}$\\ {\tiny \begin{tabular}{l c c c c c c c c} \hline - Distances & $r(1C)$ & $r(2C)$ & $r(3C)$ & $r(12)$ & $r(13)$ & $r(34)$ & $r(23)$ & $r(25)$ \\ + Distances [nm] & $r(1C)$ & $r(2C)$ & $r(3C)$ & $r(12)$ & $r(13)$ & $r(34)$ & $r(23)$ & $r(25)$ \\ \hline Erhart/Albe & 0.175 & 0.329 & 0.186 & 0.226 & 0.300 & 0.343 & 0.423 & 0.425 \\ VASP & 0.174 & 0.341 & 0.182 & 0.229 & 0.286 & 0.347 & 0.422 & 0.417 \\ @@ -795,7 +797,7 @@ VASP & 0.174 & 0.341 & 0.182 & 0.229 & 0.286 & 0.347 & 0.422 & 0.417 \\ \end{tabular}\\[0.2cm] \begin{tabular}{l c c c c } \hline - Angles & $\theta_1$ & $\theta_2$ & $\theta_3$ & $\theta_4$ \\ + Angles [$^{\circ}$] & $\theta_1$ & $\theta_2$ & $\theta_3$ & $\theta_4$ \\ \hline Erhart/Albe & 140.2 & 109.9 & 134.4 & 112.8 \\ VASP & 130.7 & 114.4 & 146.0 & 107.0 \\ @@ -803,7 +805,7 @@ VASP & 130.7 & 114.4 & 146.0 & 107.0 \\ \end{tabular}\\[0.2cm] \begin{tabular}{l c c c} \hline - Displacements & $a$ & $b$ & $|a|+|b|$ \\ + Displacements [nm]& $a$ & $b$ & $|a|+|b|$ \\ \hline Erhart/Albe & 0.084 & -0.091 & 0.175 \\ VASP & 0.109 & -0.065 & 0.174 \\ @@ -831,16 +833,449 @@ VASP & 0.109 & -0.065 & 0.174 \\ \includegraphics[width=3.3cm]{c_pd_vasp/eden.eps} \end{picture} +\begin{pspicture}(0,0)(0,0) +\psellipse[linecolor=green](5.18,5.92)(0.5,0.3) +\psellipse[linecolor=red](3.45,5.92)(1.0,0.4) +\psellipse[linecolor=blue](2.7,6.92)(0.9,0.2) +\psellipse[linecolor=blue](4.65,6.92)(0.9,0.2) +\end{pspicture} + \end{slide} \begin{slide} -\footnotesize +\small + +\begin{minipage}{8.5cm} {\large\bf - Bond-centered interstitial configuration\\ + Bond-centered interstitial configuration\\[-0.1cm] + } + +\begin{minipage}{3.0cm} +\includegraphics[width=2.8cm]{c_pd_vasp/bc_2333.eps}\\ +\end{minipage} +\begin{minipage}{5.2cm} +\begin{itemize} + \item Linear Si-C-Si bond + \item Si: one C \& 3 Si neighbours + \item Spin polarized calculations + \item No saddle point!\\ + Real local minimum! +\end{itemize} +\end{minipage} + +\framebox{ + \tiny + \begin{minipage}[t]{6.5cm} + \begin{minipage}[t]{1.2cm} + {\color{red}Si}\\ + {\tiny sp$^3$}\\[0.8cm] + \underline{${\color{black}\uparrow}$} + \underline{${\color{black}\uparrow}$} + \underline{${\color{black}\uparrow}$} + \underline{${\color{red}\uparrow}$}\\ + sp$^3$ + \end{minipage} + \begin{minipage}[t]{1.4cm} + \begin{center} + {\color{red}M}{\color{blue}O}\\[0.8cm] + \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\ + $\sigma_{\text{ab}}$\\[0.5cm] + \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\ + $\sigma_{\text{b}}$ + \end{center} + \end{minipage} + \begin{minipage}[t]{1.0cm} + \begin{center} + {\color{blue}C}\\ + {\tiny sp}\\[0.2cm] + \underline{${\color{white}\uparrow\uparrow}$} + \underline{${\color{white}\uparrow\uparrow}$}\\ + 2p\\[0.4cm] + \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$} + \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}\\ + sp + \end{center} + \end{minipage} + \begin{minipage}[t]{1.4cm} + \begin{center} + {\color{blue}M}{\color{green}O}\\[0.8cm] + \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\ + $\sigma_{\text{ab}}$\\[0.5cm] + \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\ + $\sigma_{\text{b}}$ + \end{center} + \end{minipage} + \begin{minipage}[t]{1.2cm} + \begin{flushright} + {\color{green}Si}\\ + {\tiny sp$^3$}\\[0.8cm] + \underline{${\color{green}\uparrow}$} + \underline{${\color{black}\uparrow}$} + \underline{${\color{black}\uparrow}$} + \underline{${\color{black}\uparrow}$}\\ + sp$^3$ + \end{flushright} + \end{minipage} + \end{minipage} +}\\[0.1cm] + +\framebox{ +\begin{minipage}{4.5cm} +\includegraphics[width=4cm]{c_100_mig_vasp/im_spin_diff.eps} +\end{minipage} +\begin{minipage}{3.5cm} +{\color{gray}$\bullet$} Spin up\\ +{\color{green}$\bullet$} Spin down\\ +{\color{blue}$\bullet$} Resulting spin up\\ +{\color{yellow}$\bullet$} Si atoms\\ +{\color{red}$\bullet$} C atom +\end{minipage} +} + +\end{minipage} +\begin{minipage}{4.2cm} +\begin{flushright} +\includegraphics[width=4.3cm]{c_pd_vasp/bc_2333_ksl.ps}\\ +{\color{green}$\Box$} {\tiny unoccupied}\\ +{\color{red}$\bullet$} {\tiny occupied} +\end{flushright} +\end{minipage} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Migration of the C \hkl<1 0 0> dumbbell interstitial + } + +\scriptsize + + {\small Investigated pathways} + +\begin{minipage}{8.5cm} +\begin{minipage}{8.3cm} +\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1>}\\ +\begin{minipage}{2.4cm} +\includegraphics[width=2.4cm]{c_pd_vasp/100_2333.eps} +\end{minipage} +\begin{minipage}{0.4cm} +$\rightarrow$ +\end{minipage} +\begin{minipage}{2.4cm} +\includegraphics[width=2.4cm]{c_pd_vasp/bc_2333.eps} +\end{minipage} +\begin{minipage}{0.4cm} +$\rightarrow$ +\end{minipage} +\begin{minipage}{2.4cm} +\includegraphics[width=2.4cm]{c_pd_vasp/100_next_2333.eps} +\end{minipage} +\end{minipage}\\ +\begin{minipage}{8.3cm} +\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 -1 0>}\\ +\begin{minipage}{2.4cm} +\includegraphics[width=2.4cm]{c_pd_vasp/100_2333.eps} +\end{minipage} +\begin{minipage}{0.4cm} +$\rightarrow$ +\end{minipage} +\begin{minipage}{2.4cm} +\includegraphics[width=2.4cm]{c_pd_vasp/00-1-0-10_2333.eps} +\end{minipage} +\begin{minipage}{0.4cm} +$\rightarrow$ +\end{minipage} +\begin{minipage}{2.4cm} +\includegraphics[width=2.4cm]{c_pd_vasp/0-10_2333.eps} +\end{minipage} +\end{minipage}\\ +\begin{minipage}{8.3cm} +\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 -1 0> (in place)}\\ +\begin{minipage}{2.4cm} +\includegraphics[width=2.4cm]{c_pd_vasp/100_2333.eps} +\end{minipage} +\begin{minipage}{0.4cm} +$\rightarrow$ +\end{minipage} +\begin{minipage}{2.4cm} +\includegraphics[width=2.4cm]{c_pd_vasp/00-1_ip0-10_2333.eps} +\end{minipage} +\begin{minipage}{0.4cm} +$\rightarrow$ +\end{minipage} +\begin{minipage}{2.4cm} +\includegraphics[width=2.4cm]{c_pd_vasp/0-10_ip_2333.eps} +\end{minipage} +\end{minipage} +\end{minipage} +\framebox{ +\begin{minipage}{4.2cm} + {\small Constrained relaxation\\ + technique (CRT) method}\\ +\includegraphics[width=4cm]{crt_orig.eps} +\begin{itemize} + \item Constrain diffusing atom + \item Static constraints +\end{itemize} +\vspace*{0.3cm} + {\small Modifications}\\ +\includegraphics[width=4cm]{crt_mod.eps} +\begin{itemize} + \item Constrain all atoms + \item Update individual\\ + constraints +\end{itemize} +\end{minipage} +} + +\end{slide} + +\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} +} +\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 + +\begin{minipage}{6.5cm} + +\framebox{ +\begin{minipage}{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] + +\begin{minipage}{5.9cm} +Erhart/Albe results +\begin{itemize} + \item Lowest activation energy: $\approx$ 2.2 eV + \item 2.4 times higher than VASP + \item Different pathway + \item Transition minima ($\rightarrow$ \hkl<1 1 0> dumbbell) +\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_ip0-10.ps} +\end{minipage} +} + +\end{minipage} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Migration involving the C \hkl<1 1 0> dumbbell interstitial + } + +\scriptsize + + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Combinations of point defects + } + +\scriptsize + \end{slide} -- 2.39.2