X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Ftalks%2Fdefense.tex;h=e8f2788f679513e68cea4699eafb953f902a8e33;hp=2a0b5633cb10d87084afc7789dcc4b4e3cfc05a2;hb=5ae918a991fba3555ed19d642568f3c9cfcd9c95;hpb=1b919ddeeb86bac15cb95ef2efaccaf7c94365b2

diff --git a/posic/talks/defense.tex b/posic/talks/defense.tex
index 2a0b563..e8f2788 100644
--- a/posic/talks/defense.tex
+++ b/posic/talks/defense.tex
@@ -1397,7 +1397,8 @@ Contribution of entropy to structural formation\\[0.1cm]
    \begin{itemize}
     \item total simulation volume {\pnode{in1}}
     \item volume of minimal SiC precipitate size {\pnode{in2}}
-    \item volume consisting of Si atoms to form a minimal {\pnode{in3}}\\
+    %\item volume consisting of Si atoms to form a minimal {\pnode{in3}}\\
+    \item volume containing Si atoms to form a minimal {\pnode{in3}}\\
           precipitate
    \end{itemize} 
   }}}}
@@ -1565,7 +1566,7 @@ Amorphous SiC-like phase
 \begin{minipage}{6cm}
 \vspace{0.1cm}
 \centering
-{\bf\color{red}3C-SiC formation fails to appear}\\[0.3cm]
+{\bf\color{red}Formation of 3C-SiC fails to appear}\\[0.3cm]
 \begin{minipage}{0.8cm}
 {\bf\boldmath $V_1$:}
 \end{minipage}
@@ -1796,78 +1797,6 @@ High T $\leftrightarrow$ IBS conditions far from equilibrium\\
 
 \end{slide}
 
-% skip high c conc results
-\ifnum1=0
-
-\begin{slide}
-
- {\large\bf
-  Increased temperature simulations at high C concentration
- }
-
-\footnotesize
-
-\begin{minipage}{6.0cm}
-\includegraphics[width=6.4cm]{12_pc_thesis.ps}
-\end{minipage}
-\begin{minipage}{6.0cm}
-\includegraphics[width=6.4cm]{12_pc_c_thesis.ps}
-\end{minipage}
-
-\vspace{0.1cm}
-
-\scriptsize
-
-\framebox{
-\begin{minipage}[t]{6.0cm}
-0.186 nm: Si-C pairs $\uparrow$\\
-(as expected in 3C-SiC)\\[0.2cm]
-0.282 nm: Si-C-C\\[0.2cm]
-$\approx$0.35 nm: C-Si-Si
-\end{minipage}
-}
-\begin{minipage}{0.2cm}
-\hfill
-\end{minipage}
-\framebox{
-\begin{minipage}[t]{6.0cm}
-0.15 nm: C-C pairs $\uparrow$\\
-(as expected in graphite/diamond)\\[0.2cm]
-0.252 nm: C-C-C (2$^{\text{nd}}$ NN for diamond)\\[0.2cm]
-0.31 nm: shifted towards 0.317 nm $\rightarrow$ C-Si-C
-\end{minipage}
-}
-
-\begin{itemize}
-\item Decreasing cut-off artifact
-\item {\color{red}Amorphous} SiC-like phase remains
-\item High amount of {\color{red}damage} \& alignement to c-Si host matrix lost
-\item Slightly sharper peaks $\Rightarrow$ indicate slight {\color{blue}acceleration of dynamics} due to temperature
-\end{itemize}
-
-\vspace{-0.1cm}
-
-\begin{center}
-{\color{blue}
-\framebox{
-{\color{black}
-High C \& small $V$ \& short $t$
-$\Rightarrow$
-}
-Slow restructuring due to strong C-C bonds
-{\color{black}
-$\Leftarrow$
-High C \& low T implants
-}
-}
-}
-\end{center}
-
-\end{slide}
-
-% skip high c conc
-\fi
-
 \begin{slide}
 
 \headphd
@@ -1906,10 +1835,12 @@ High C \& low T implants
  \underline{Pecipitation simulations}
  \begin{itemize}
   \item Problem of potential enhanced slow phase space propagation
+  \item High T necessary to simulate IBS conditions (far from equilibrium)
   \item Low T $\rightarrow$ C-Si \hkl<1 0 0> dumbbell dominated structure
   \item High T $\rightarrow$ C$_{\text{sub}}$ dominated structure
-  \item High T necessary to simulate IBS conditions (far from equilibrium)
-  \item \cs{} involved in the precipitation process at elevated temperatures
+        / Structures of stretched SiC\\
+        $\Rightarrow$
+        \cs{} involved in the precipitation process at elevated temperatures
   \item \si{}: vehicle to form \cs{} \& supply of Si \& stress compensation
         (stretched SiC, interface)
  \end{itemize}
@@ -2243,5 +2174,422 @@ $\Rightarrow$ $sp^2$ hybridization
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf
+  Increased temperature simulations at high C concentration
+ }
+
+\footnotesize
+
+\begin{minipage}{6.0cm}
+\includegraphics[width=6.4cm]{12_pc_thesis.ps}
+\end{minipage}
+\begin{minipage}{6.0cm}
+\includegraphics[width=6.4cm]{12_pc_c_thesis.ps}
+\end{minipage}
+
+\vspace{0.1cm}
+
+\scriptsize
+
+\framebox{
+\begin{minipage}[t]{5.5cm}
+0.186 nm: Si-C pairs $\uparrow$\\
+(as expected in 3C-SiC)\\[0.2cm]
+0.282 nm: Si-C-C\\[0.2cm]
+$\approx$0.35 nm: C-Si-Si
+\end{minipage}
+}
+\begin{minipage}{0.1cm}
+\hfill
+\end{minipage}
+\framebox{
+\begin{minipage}[t]{5.9cm}
+0.15 nm: C-C pairs $\uparrow$\\
+(as expected in graphite/diamond)\\[0.2cm]
+0.252 nm: C-C-C (2$^{\text{nd}}$ NN for diamond)\\[0.2cm]
+0.31 nm: shifted towards 0.317 nm $\rightarrow$ C-Si-C
+\end{minipage}
+}
+
+\begin{itemize}
+\item Decreasing cut-off artifact
+\item {\color{red}Amorphous} SiC-like phase remains
+\item High amount of {\color{red}damage} \& alignement to c-Si host matrix lost
+\item Slightly sharper peaks $\Rightarrow$ indicate slight {\color{blue}acceleration of dynamics} due to temperature
+\end{itemize}
+
+\begin{center}
+{\color{blue}
+\framebox{
+{\color{black}
+High C \& small $V$ \& short $t$
+$\Rightarrow$
+}
+\begin{minipage}{4cm}
+\begin{center}
+Slow structural evolution due to strong C-C bonds
+\end{center}
+\end{minipage}
+{\color{black}
+$\Leftarrow$
+High C \& low T implants
+}
+}
+}
+\end{center}
+
+\end{slide}
+
+
+
+\begin{slide}
+
+ {\large\bf
+  Valuation of a practicable temperature limit
+ }
+
+ \small
+
+\vspace{0.1cm}
+
+\begin{center}
+\framebox{
+{\color{blue}
+Recrystallization is a hard task!
+$\Rightarrow$ Avoid melting!
+}
+}
+\end{center}
+ 
+\vspace{0.1cm}
+
+\footnotesize
+
+\begin{minipage}{6.4cm}
+\includegraphics[width=6.4cm]{fe_and_t.ps}
+\end{minipage}
+\begin{minipage}{5.7cm}
+\underline{Melting does not occur instantly after}\\
+\underline{exceeding the melting point $T_{\text{m}}=2450\text{ K}$}
+\begin{itemize}
+\item required transition enthalpy
+\item hysterisis behaviour
+\end{itemize}
+\underline{Heating up c-Si by 1 K/ps}
+\begin{itemize}
+\item transition occurs at $\approx$ 3125 K
+\item $\Delta E=0.58\text{ eV/atom}=55.7\text{ kJ/mole}$\\
+      (literature: 50.2 kJ/mole)
+\end{itemize}
+\end{minipage}
+
+\vspace{0.1cm}
+
+\framebox{
+\begin{minipage}{4cm}
+Initially chosen temperatures:\\
+$1.0 - 1.2 \cdot T_{\text{m}}$
+\end{minipage}
+}
+\begin{minipage}{2cm}
+\begin{center}
+$\Longrightarrow$
+\end{center}
+\end{minipage}
+\framebox{
+\begin{minipage}{5cm}
+Introduced C (defects)\\
+$\rightarrow$ reduction of transition point\\
+$\rightarrow$ melting already at $T_{\text{m}}$
+\end{minipage}
+}
+
+\vspace{0.4cm}
+
+\begin{center}
+\framebox{
+{\color{blue}
+Maximum temperature used: $0.95\cdot T_{\text{m}}$
+}
+}
+\end{center}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Long time scale simulations at maximum temperature
+ }
+
+\small
+
+\vspace{0.1cm}
+ 
+\underline{Differences}
+\begin{itemize}
+ \item Temperature set to $0.95 \cdot T_{\text{m}}$
+ \item Cubic insertion volume $\Rightarrow$ spherical insertion volume
+ \item Amount of C atoms: 6000 $\rightarrow$ 5500
+       $\Leftrightarrow r_{\text{prec}}=0.3\text{ nm}$
+ \item Simulation volume: 21 unit cells of c-Si in each direction
+\end{itemize}
+
+\footnotesize
+
+\vspace{0.3cm}
+
+\begin{minipage}[t]{4.3cm}
+\begin{center}
+\underline{Low C concentration, Si-C}
+\includegraphics[width=4.3cm]{c_in_si_95_v1_si-c.ps}\\
+Sharper peaks!
+\end{center}
+\end{minipage}
+\begin{minipage}[t]{4.3cm}
+\begin{center}
+\underline{Low C concentration, C-C}
+\includegraphics[width=4.3cm]{c_in_si_95_v1_c-c.ps}\\
+Sharper peaks!\\
+No C agglomeration!
+\end{center}
+\end{minipage}
+\begin{minipage}[t]{3.4cm}
+\begin{center}
+\underline{High C concentration}
+\includegraphics[width=4.3cm]{c_in_si_95_v2.ps}\\
+No significant changes\\
+iC-Si-Si $\uparrow$\\
+C-Si-C $\downarrow$
+\end{center}
+\end{minipage}
+
+\begin{center}
+\framebox{
+Long time scales and high temperatures most probably not sufficient enough!
+}
+\end{center}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Investigation of a silicon carbide precipitate in silicon
+ }
+
+ \scriptsize
+
+\vspace{0.2cm}
+
+\framebox{
+\scriptsize
+\begin{minipage}{5.3cm}
+\[
+\frac{8}{a_{\text{Si}}^3}(
+\underbrace{21^3 a_{\text{Si}}^3}_{=V}
+-\frac{4}{3}\pi x^3)+
+\underbrace{\frac{4}{y^3}\frac{4}{3}\pi x^3}_{\stackrel{!}{=}5500}
+=21^3\cdot 8
+\]
+\[
+\Downarrow
+\]
+\[
+\frac{8}{a_{\text{Si}}^3}\frac{4}{3}\pi x^3=5500
+\Rightarrow x = \left(\frac{5500 \cdot 3}{32 \pi} \right)^{1/3}a_{\text{Si}}
+\]
+\[
+y=\left(\frac{1}{2} \right)^{1/3}a_{\text{Si}}
+\]
+\end{minipage}
+}
+\begin{minipage}{0.1cm}
+\hfill
+\end{minipage}
+\begin{minipage}{6.3cm}
+\underline{Construction}
+\begin{itemize}
+ \item Simulation volume: 21$^3$ unit cells of c-Si
+ \item Spherical topotactically aligned precipitate\\
+       $r=3.0\text{ nm}$ $\Leftrightarrow$ $\approx$ 5500 C atoms
+ \item Create c-Si but skipped inside sphere\\
+       of radius $x$
+ \item Create 3C-SiC inside sphere of radius $x$\\
+       and lattice constant $y$
+ \item Strong coupling to heat bath ($T=20\,^{\circ}\mathrm{C}$)
+\end{itemize}
+\end{minipage}
+
+\vspace{0.3cm}
+
+\begin{minipage}{6.0cm}
+\includegraphics[width=6cm]{pc_0.ps}
+\end{minipage}
+\begin{minipage}{6.1cm}
+\underline{Results}
+\begin{itemize}
+ \item Slight increase of c-Si lattice constant!
+ \item C-C peaks\\
+       (imply same distanced Si-Si peaks)
+       \begin{itemize}
+        \item New peak at 0.307 nm: 2$^{\text{nd}}$ NN in 3C-SiC
+        \item Bumps ({\color{green}$\downarrow$}):
+              4$^{\text{th}}$ and 6$^{\text{th}}$ NN
+       \end{itemize}
+ \item 3C-SiC lattice constant: 4.34 \AA (bulk: 4.36 \AA)\\
+       $\rightarrow$ compressed precipitate
+ \item Interface tension:\\
+       20.15 eV/nm$^2$ or $3.23 \times 10^{-4}$ J/cm$^2$\\
+       (literature: $2 - 8 \times 10^{-4}$ J/cm$^2$)
+\end{itemize}
+\end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Investigation of a silicon carbide precipitate in silicon
+ }
+
+ \footnotesize
+
+\begin{minipage}{7cm}
+\underline{Appended annealing steps}
+\begin{itemize}
+ \item artificially constructed interface\\
+       $\rightarrow$ allow for rearrangement of interface atoms
+ \item check SiC stability
+\end{itemize}
+\underline{Temperature schedule}
+\begin{itemize}
+ \item rapidly heat up structure up to $2050\,^{\circ}\mathrm{C}$\\
+       (75 K/ps)
+ \item slow heating up to $1.2\cdot T_{\text{m}}=2940\text{ K}$
+       by 1 K/ps\\
+       $\rightarrow$ melting at around 2840 K
+       (\href{../video/sic_prec_120.avi}{$\rhd$})
+ \item cooling down structure at 100 \% $T_{\text{m}}$ (1 K/ps)\\
+       $\rightarrow$ no energetically more favorable struture
+\end{itemize}
+\end{minipage}
+\begin{minipage}{5cm}
+\includegraphics[width=5.5cm]{fe_and_t_sic.ps}
+\end{minipage}
+
+\begin{minipage}{4cm}
+\includegraphics[width=4cm]{sic_prec/melt_01.eps}
+\end{minipage}
+\begin{minipage}{0.2cm}
+$\rightarrow$
+\end{minipage}
+\begin{minipage}{4cm}
+\includegraphics[width=4cm]{sic_prec/melt_02.eps}
+\end{minipage}
+\begin{minipage}{0.2cm}
+$\rightarrow$
+\end{minipage}
+\begin{minipage}{3.7cm}
+\includegraphics[width=4cm]{sic_prec/melt_03.eps}
+\end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  DFT parameters
+ }
+
+\scriptsize
+
+\vspace{0.1cm}
+
+Equilibrium lattice constants and cohesive energies
+
+\begin{tabular}{l r c c c c c}
+\hline
+\hline
+ & & USPP, LDA & USPP, GGA & PAW, LDA & PAW, GGA & Exp. \\
+\hline
+Si (dia) & $a$ [\AA] & 5.389 & 5.455 & - & - & 5.429 \\
+         & $\Delta_a$ [\%] & \unit[{\color{green}0.7}]{\%} & \unit[{\color{green}0.5}]{\%} & - & - & - \\
+       & $E_{\text{coh}}$ [eV] & -5.277 & -4.591 & - & - & -4.63 \\
+       & $\Delta_E$ [\%] & \unit[{\color{red}14.0}]{\%} & \unit[{\color{green}0.8}]{\%} & - & - & - \\
+\hline
+C (dia) & $a$ [\AA] & 3.527 & 3.567 & - & - & 3.567 \\
+         & $\Delta_a$ [\%] & \unit[{\color{green}1.1}]{\%} & \unit[{\color{green}0.01}]{\%} & - & - & - \\
+       & $E_{\text{coh}}$ [eV] & -8.812 & -7.703 & - & - & -7.374 \\
+       & $\Delta_E$ [\%] & \unit[{\color{red}19.5}]{\%} & \unit[{\color{orange}4.5}]{\%} & - & - & - \\
+\hline
+3C-SiC & $a$ [\AA] & 4.319 & 4.370 & 4.330 & 4.379 & 4.359 \\
+         & $\Delta_a$ [\%] & \unit[{\color{green}0.9}]{\%} & \unit[{\color{green}0.3}]{\%} & \unit[{\color{green}0.7}]{\%} & \unit[{\color{green}0.5}]{\%} & - \\
+       & $E_{\text{coh}}$ [eV] & -7.318 & -6.426 &  -7.371 & -6.491 & -6.340 \\
+       & $\Delta_E$ [\%] & \unit[{\color{red}15.4}]{\%} & \unit[{\color{green}1.4}]{\%} & \unit[{\color{red}16.3}]{\%} & \unit[{\color{orange}2.4}]{\%} & - \\
+\hline
+\hline
+\end{tabular}
+
+\vspace{0.3cm}
+
+\begin{minipage}{7cm}
+\begin{center}
+\begin{tabular}{l c c c}
+\hline
+\hline
+ & Si (dia) & C (dia) & 3C-SiC \\
+\hline
+$a$ [\AA] & 5.458 & 3.562 & 4.365 \\
+$\Delta_a$ [\%] & 0.5 & 0.1 & 0.1 \\
+\hline
+$E_{\text{coh}}$ [eV] & -4.577 & -7.695 & -6.419 \\
+$\Delta_E$ [\%] & 1.1 & 4.4 & 1.2 \\
+\hline
+\hline
+\end{tabular}
+\end{center}
+\end{minipage}
+\begin{minipage}{5cm}
+$\leftarrow$ entire parameter set
+\end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  DFT parameters\\
+ }
+
+\footnotesize
+
+\begin{minipage}{6cm}
+\begin{center}
+\includegraphics[width=6cm]{sic_32pc_gamma_cutoff_lc.ps}
+\end{center}
+\end{minipage}
+\begin{minipage}{6cm}
+\begin{center}
+Lattice constants with respect to the PW cut-off energy
+\end{center}
+\end{minipage}
+
+\begin{minipage}{6cm}
+\begin{center}
+\includegraphics[width=6cm]{si_self_int_thesis.ps}
+\end{center}
+\end{minipage}
+\begin{minipage}{6cm}
+\begin{center}
+Defect formation energy with respect to the size of the supercell\\[0.1cm]
+\end{center}
+
+\end{minipage}
+
+\end{slide}
+
 \end{document}