utilized computational methods
[lectures/latex.git] / posic / talks / mpi_app.tex
index bd8e8dc..167579f 100644 (file)
@@ -7,6 +7,7 @@
 \usepackage[latin1]{inputenc}
 \usepackage[T1]{fontenc}
 \usepackage{amsmath}
+\usepackage{stmaryrd}
 \usepackage{latexsym}
 \usepackage{ae}
 
@@ -20,6 +21,7 @@
 
 \usepackage{pstricks}
 \usepackage{pst-node}
+\usepackage{pst-grad}
 
 %\usepackage{epic}
 %\usepackage{eepic}
 
 \usepackage{upgreek}
 
+\newcommand{\headdiplom}{
+\begin{pspicture}(0,0)(0,0)
+\rput(6.0,0.2){\psframebox[fillstyle=gradient,gradbegin=red,gradend=white,gradlines=1000,gradmidpoint=1,linestyle=none]{
+\begin{minipage}{14cm}
+\hfill
+\vspace{0.7cm}
+\end{minipage}
+}}
+\end{pspicture}
+}
+
+\newcommand{\headphd}{
+\begin{pspicture}(0,0)(0,0)
+\rput(6.0,0.2){\psframebox[fillstyle=gradient,gradbegin=blue,gradend=white,gradlines=1000,gradmidpoint=1,linestyle=none]{
+\begin{minipage}{14cm}
+\hfill
+\vspace{0.7cm}
+\end{minipage}
+}}
+\end{pspicture}
+}
+
 \begin{document}
 
 \extraslideheight{10in}
@@ -146,7 +170,7 @@ E\\
 % no vertical centering
 \centerslidesfalse
 
-%\ifnum1=0
+\ifnum1=0
 
 % intro
 
@@ -185,6 +209,8 @@ R. I. Scace and G. A. Slack, J. Chem. Phys. 30, 1551 (1959)
 
 \begin{slide}
 
+\vspace*{1.8cm}
+
 \small
 
 \begin{pspicture}(0,0)(13.5,5)
@@ -401,18 +427,18 @@ Ion beam synthesis (IBS) of burried 3C-SiC layers in Si\hkl(1 0 0)
 \end{center}
 
 \begin{pspicture}(0,0)(0,0)
-\rput(6.0,7.0){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white]{
+\rput(6.0,7.0){\rnode{init}{\psframebox[fillstyle=gradient,gradbegin=red,gradend=white,gradlines=1000,gradmidpoint=1.0,linestyle=none]{
 \begin{minipage}{11cm}
-{\color{red}Diploma thesis}\\
+{\color{black}Diploma thesis}\\
  \underline{Monte Carlo} simulation modeling the selforganization process\\
  leading to periodic arrays of nanometric amorphous SiC precipitates
 \end{minipage}
 }}}
 \end{pspicture}
 \begin{pspicture}(0,0)(0,0)
-\rput(6.0,-0.5){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white]{
+\rput(6.0,-0.5){\rnode{init}{\psframebox[fillstyle=gradient,gradbegin=blue,gradend=white,gradmidpoint=1.0,gradlines=1000,linestyle=none]{
 \begin{minipage}{11cm}
-{\color{blue}Doctoral studies}\\
+{\color{black}Doctoral studies}\\
  Classical potential \underline{molecular dynamics} simulations \ldots\\
  \underline{Density functional theory} calculations \ldots\\[0.2cm]
  \ldots on defect formation and SiC precipitation in Si
@@ -430,6 +456,7 @@ Ion beam synthesis (IBS) of burried 3C-SiC layers in Si\hkl(1 0 0)
 
 \begin{slide}
 
+\headdiplom
 {\large\bf
  Selforganization of nanometric amorphous SiC lamellae
 }
@@ -451,7 +478,8 @@ Ion beam synthesis (IBS) of burried 3C-SiC layers in Si\hkl(1 0 0)
 \begin{minipage}{12cm}
 \includegraphics[width=9cm]{../../nlsop/img/k393abild1_e_l.eps}\\
 {\scriptsize
-XTEM bright-field, \unit[180]{keV} C$^+ \rightarrow$ Si, \degc{150},
+XTEM bright-field, \unit[180]{keV} C$^+ \rightarrow$ Si,
+{\color{red}\underline{\degc{150}}},
 Dose: \unit[4.3 $\times 10^{17}$]{cm$^{-2}$}
 }
 \end{minipage}
@@ -471,6 +499,7 @@ XTEM bright-field and respective EFTEM C map
 
 \begin{slide}
 
+\headdiplom
 {\large\bf
  Model displaying the formation of ordered lamellae
 }
@@ -507,6 +536,7 @@ XTEM bright-field and respective EFTEM C map
 
 \begin{slide}
 
+\headdiplom
 {\large\bf
  Implementation of the Monte Carlo code
 }
@@ -552,38 +582,46 @@ p_{a \rightarrow c}(\vec r) = (1 - p_{c \rightarrow a}(\vec r)) \Big(1 - \frac{\
 \begin{slide}
 
 \begin{minipage}{3.7cm}
+\begin{pspicture}(0,0)(0,0)
+\rput(1.7,0.2){\psframebox[fillstyle=gradient,gradbegin=red,gradend=white,gradlines=1000,gradangle=10,gradmidpoint=1,linestyle=none]{
+\begin{minipage}{3.7cm}
+\hfill
+\vspace{0.7cm}
+\end{minipage}
+}}
+\end{pspicture}
 {\large\bf
  Results
 }
 
 \footnotesize
 
-\vspace{1.0cm}
+\vspace{1.2cm}
 
 Evolution of the \ldots
 \begin{itemize}
  \item continuous\\
        amorphous layer
  \item a/c interface
- \item lamella precipitates
+ \item lamellar precipitates
 \end{itemize}
-\ldots reproduced!\\[1.5cm]
+\ldots reproduced!\\[1.4cm]
 
 {\color{blue}
 \begin{center}
 Experiment \& simulation\\
 in good agreement\\[1.0cm]
 
-Simulation is able to model the whole depth region\\[1.0cm]
+Simulation is able to model the whole depth region\\[1.2cm]
 \end{center}
 }
 
 \end{minipage}
-\begin{minipage}{0.4cm}
+\begin{minipage}{0.5cm}
 \vfill
 \end{minipage}
 \begin{minipage}{8.0cm}
- \vspace{-0.2cm}
+ \vspace{-0.3cm}
  \includegraphics[width=9cm]{../../nlsop/img/dosis_entwicklung_ng_e_1-2.eps}\\
  \includegraphics[width=9cm]{../../nlsop/img/dosis_entwicklung_ng_e2_2-2.eps}
 \end{minipage}
@@ -592,6 +630,7 @@ Simulation is able to model the whole depth region\\[1.0cm]
 
 \begin{slide}
 
+\headdiplom
 {\large\bf
  Structural \& compositional details
 }
@@ -616,7 +655,7 @@ Simulation is able to model the whole depth region\\[1.0cm]
  \item C accumulation in the amorphous phase / Origin of stress
 \end{itemize}
 
-\begin{picture}(0,0)(-265,-30)
+\begin{picture}(0,0)(-260,-50)
 \framebox{
 \begin{minipage}{3cm}
 \begin{center}
@@ -632,82 +671,130 @@ by simulation!
 
 \end{slide}
 
-
-\end{document}
-
-% continue here
-\fi
-
-\ifnum1=0
-
 \begin{slide}
 
+\headphd
 {\large\bf
- Model displaying the formation of ordered lamellae
+ Formation of epitaxial single crystalline 3C-SiC
 }
 
-\framebox{
- \begin{minipage}{6.3cm}
+\footnotesize
+
+\vspace{0.2cm}
+
+\begin{center}
+\begin{itemize}
+ \item \underline{Implantation step 1}\\[0.1cm]
+        Almost stoichiometric dose | \unit[180]{keV} | \degc{500}\\
+        $\Rightarrow$ Epitaxial {\color{blue}3C-SiC} layer \&
+        {\color{blue}precipitates}
+ \item \underline{Implantation step 2}\\[0.1cm]
+        Little remaining dose | \unit[180]{keV} | \degc{250}\\
+        $\Rightarrow$
+        Destruction/Amorphization of precipitates at layer interface
+ \item \underline{Annealing}\\[0.1cm]
+       \unit[10]{h} at \degc{1250}\\
+       $\Rightarrow$ Homogeneous 3C-SiC layer with sharp interfaces
+\end{itemize}
+\end{center}
+
+\begin{minipage}{7cm}
+\includegraphics[width=7cm]{ibs_3c-sic.eps}
+\end{minipage}
+\begin{minipage}{5cm}
+\begin{pspicture}(0,0)(0,0)
+\rnode{box}{
+\psframebox[fillstyle=solid,fillcolor=white,linecolor=blue,linestyle=solid]{
+\begin{minipage}{5.3cm}
  \begin{center}
  {\color{blue}
-  Precipitation mechanism not yet fully understood!
+  3C-SiC precipitation\\
+  not yet fully understood
  }
+ \end{center}
+ \vspace*{0.1cm}
  \renewcommand\labelitemi{$\Rightarrow$}
- \small
- \underline{Understanding the SiC precipitation}
+ Details of the SiC precipitation
  \begin{itemize}
-  \item significant technological progress in SiC thin film formation
-  \item perspectives for processes relying upon prevention of SiC precipitation
+  \item significant technological progress\\
+        in SiC thin film formation
+  \item perspectives for processes relying\\
+        upon prevention of SiC precipitation
  \end{itemize}
- \end{center}
- \end{minipage}
-}
+\end{minipage}
+}}
+\rput(-6.8,5.4){\pnode{h0}}
+\rput(-3.0,5.4){\pnode{h1}}
+\ncline[linecolor=blue]{-}{h0}{h1}
+\ncline[linecolor=blue]{->}{h1}{box}
+\end{pspicture}
+\end{minipage}
 
 \end{slide}
 
 \begin{slide}
 
- {\large\bf
+\headphd
+{\large\bf
   Supposed precipitation mechanism of SiC in Si
- }
+}
 
  \scriptsize
 
  \vspace{0.1cm}
 
- \begin{minipage}{3.8cm}
- Si \& SiC lattice structure\\[0.2cm]
- \includegraphics[width=3.5cm]{sic_unit_cell.eps}\\[-0.3cm]
- \hrule
+ \framebox{
+ \begin{minipage}{3.6cm}
+ \begin{center}
+ Si \& SiC lattice structure\\[0.1cm]
+ \includegraphics[width=2.3cm]{sic_unit_cell.eps}
+ \end{center}
+{\tiny
+ \begin{minipage}{1.7cm}
+\underline{Silicon}\\
+{\color{yellow}$\bullet$} Si | {\color{gray}$\bullet$} Si\\
+$a=\unit[5.429]{\\A}$\\
+$\rho^*_{\text{Si}}=\unit[100]{\%}$
+ \end{minipage}
+ \begin{minipage}{1.7cm}
+\underline{Silicon carbide}\\
+{\color{yellow}$\bullet$} Si | {\color{gray}$\bullet$} C\\
+$a=\unit[4.359]{\\A}$\\
+$\rho^*_{\text{Si}}=\unit[97]{\%}$
  \end{minipage}
- \hspace{0.6cm}
- \begin{minipage}{3.8cm}
+}
+ \end{minipage}
+ }
+ \hspace{0.1cm}
+ \begin{minipage}{4.1cm}
  \begin{center}
  \includegraphics[width=3.3cm]{tem_c-si-db.eps}
  \end{center}
  \end{minipage}
- \hspace{0.6cm}
- \begin{minipage}{3.8cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.0cm}
  \begin{center}
  \includegraphics[width=3.3cm]{tem_3c-sic.eps}
  \end{center}
  \end{minipage}
 
- \begin{minipage}{4cm}
+ \vspace{0.1cm}
+
+ \begin{minipage}{4.0cm}
  \begin{center}
  C-Si dimers (dumbbells)\\[-0.1cm]
  on Si interstitial sites
  \end{center}
  \end{minipage}
- \hspace{0.2cm}
- \begin{minipage}{4.2cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.1cm}
  \begin{center}
  Agglomeration of C-Si dumbbells\\[-0.1cm]
  $\Rightarrow$ dark contrasts
  \end{center}
  \end{minipage}
- \hspace{0.2cm}
- \begin{minipage}{4cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.0cm}
  \begin{center}
  Precipitation of 3C-SiC in Si\\[-0.1cm]
  $\Rightarrow$ Moir\'e fringes\\[-0.1cm]
@@ -715,37 +802,39 @@ by simulation!
  \end{center}
  \end{minipage}
 
- \begin{minipage}{3.8cm}
+ \vspace{0.1cm}
+
+ \begin{minipage}{4.0cm}
  \begin{center}
  \includegraphics[width=3.3cm]{sic_prec_seq_01.eps}
  \end{center}
  \end{minipage}
- \hspace{0.6cm}
- \begin{minipage}{3.8cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.1cm}
  \begin{center}
  \includegraphics[width=3.3cm]{sic_prec_seq_02.eps}
  \end{center}
  \end{minipage}
- \hspace{0.6cm}
- \begin{minipage}{3.8cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.0cm}
  \begin{center}
  \includegraphics[width=3.3cm]{sic_prec_seq_03.eps}
  \end{center}
  \end{minipage}
 
 \begin{pspicture}(0,0)(0,0)
-\psline[linewidth=4pt]{->}(8.5,2)(9.0,2)
-\psellipse[linecolor=blue](11.5,5.8)(0.3,0.5)
-\rput{-20}{\psellipse[linecolor=blue](3.3,8.1)(0.3,0.5)}
-\psline[linewidth=4pt]{->}(4.0,2)(4.5,2)
-\rput(12.7,0.3){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
+\psline[linewidth=2pt]{->}(8.3,2)(8.8,2)
+\psellipse[linecolor=blue](11.1,6.0)(0.3,0.5)
+\rput{-20}{\psellipse[linecolor=blue](3.1,8.2)(0.3,0.5)}
+\psline[linewidth=2pt]{->}(3.9,2)(4.4,2)
+\rput(11.8,0.3){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
  $4a_{\text{Si}}=5a_{\text{SiC}}$
  }}}
-\rput(12.2,8){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
+\rput(11.5,8){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
 \hkl(h k l) planes match
  }}}
-\rput(9.7,6.2){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
-r = 2 - 4 nm
+\rput(8.5,6.2){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
+r = \unit[2--4]{nm}
  }}}
 \end{pspicture}
 
@@ -753,47 +842,67 @@ r = 2 - 4 nm
 
 \begin{slide}
 
- {\large\bf
-  Supposed precipitation mechanism of SiC in Si
- }
+\headphd
+{\large\bf
+ Supposed precipitation mechanism of SiC in Si
+}
 
  \scriptsize
 
  \vspace{0.1cm}
 
- \begin{minipage}{3.8cm}
- Si \& SiC lattice structure\\[0.2cm]
- \includegraphics[width=3.5cm]{sic_unit_cell.eps}\\[-0.3cm]
- \hrule
+ \framebox{
+ \begin{minipage}{3.6cm}
+ \begin{center}
+ Si \& SiC lattice structure\\[0.1cm]
+ \includegraphics[width=2.3cm]{sic_unit_cell.eps}
+ \end{center}
+{\tiny
+ \begin{minipage}{1.7cm}
+\underline{Silicon}\\
+{\color{yellow}$\bullet$} Si | {\color{gray}$\bullet$} Si\\
+$a=\unit[5.429]{\\A}$\\
+$\rho^*_{\text{Si}}=\unit[100]{\%}$
+ \end{minipage}
+ \begin{minipage}{1.7cm}
+\underline{Silicon carbide}\\
+{\color{yellow}$\bullet$} Si | {\color{gray}$\bullet$} C\\
+$a=\unit[4.359]{\\A}$\\
+$\rho^*_{\text{Si}}=\unit[97]{\%}$
  \end{minipage}
- \hspace{0.6cm}
- \begin{minipage}{3.8cm}
+}
+ \end{minipage}
+ }
+ \hspace{0.1cm}
+ \begin{minipage}{4.1cm}
  \begin{center}
  \includegraphics[width=3.3cm]{tem_c-si-db.eps}
  \end{center}
  \end{minipage}
- \hspace{0.6cm}
- \begin{minipage}{3.8cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.0cm}
  \begin{center}
  \includegraphics[width=3.3cm]{tem_3c-sic.eps}
  \end{center}
  \end{minipage}
 
- \begin{minipage}{4cm}
+ \vspace{0.1cm}
+
+ \begin{minipage}{4.0cm}
  \begin{center}
  C-Si dimers (dumbbells)\\[-0.1cm]
  on Si interstitial sites
  \end{center}
  \end{minipage}
- \hspace{0.2cm}
- \begin{minipage}{4.2cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.1cm}
  \begin{center}
  Agglomeration of C-Si dumbbells\\[-0.1cm]
  $\Rightarrow$ dark contrasts
  \end{center}
  \end{minipage}
- \hspace{0.2cm}
- \begin{minipage}{4cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.0cm}
  \begin{center}
  Precipitation of 3C-SiC in Si\\[-0.1cm]
  $\Rightarrow$ Moir\'e fringes\\[-0.1cm]
@@ -801,77 +910,121 @@ r = 2 - 4 nm
  \end{center}
  \end{minipage}
 
- \begin{minipage}{3.8cm}
+ \vspace{0.1cm}
+
+ \begin{minipage}{4.0cm}
  \begin{center}
  \includegraphics[width=3.3cm]{sic_prec_seq_01.eps}
  \end{center}
  \end{minipage}
- \hspace{0.6cm}
- \begin{minipage}{3.8cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.1cm}
  \begin{center}
  \includegraphics[width=3.3cm]{sic_prec_seq_02.eps}
  \end{center}
  \end{minipage}
- \hspace{0.6cm}
- \begin{minipage}{3.8cm}
+ \hspace{0.1cm}
+ \begin{minipage}{4.0cm}
  \begin{center}
  \includegraphics[width=3.3cm]{sic_prec_seq_03.eps}
  \end{center}
  \end{minipage}
 
 \begin{pspicture}(0,0)(0,0)
-\psline[linewidth=4pt]{->}(8.5,2)(9.0,2)
-\psellipse[linecolor=blue](11.5,5.8)(0.3,0.5)
-\rput{-20}{\psellipse[linecolor=blue](3.3,8.1)(0.3,0.5)}
-\psline[linewidth=4pt]{->}(4.0,2)(4.5,2)
-\rput(12.7,0.3){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
+\psline[linewidth=2pt]{->}(8.3,2)(8.8,2)
+\psellipse[linecolor=blue](11.1,6.0)(0.3,0.5)
+\rput{-20}{\psellipse[linecolor=blue](3.1,8.2)(0.3,0.5)}
+\psline[linewidth=2pt]{->}(3.9,2)(4.4,2)
+\rput(11.8,0.3){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
  $4a_{\text{Si}}=5a_{\text{SiC}}$
  }}}
-\rput(12.2,8){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
+\rput(11.5,8){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
 \hkl(h k l) planes match
  }}}
-\rput(9.7,6.2){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
-r = 2 - 4 nm
+\rput(8.5,6.2){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=hb]{
+r = \unit[2--4]{nm}
  }}}
-\rput(6.7,5.2){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white]{
+% controversial view!
+\rput(6.5,5.0){\psframebox[fillstyle=solid,opacity=0.5,fillcolor=black]{
+\begin{minipage}{14cm}
+\hfill
+\vspace{12cm}
+\end{minipage}
+}}
+\rput(6.5,5.3){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=white,linewidth=0.1cm]{
 \begin{minipage}{10cm}
 \small
-{\color{red}\bf Controversial views}
+\vspace*{0.2cm}
+\begin{center}
+{\color{gray}\bf Controversial findings}
+\end{center}
 \begin{itemize}
-\item Implantations at high T (Nejim et al.)
+\item High-temperature implantation {\tiny\color{gray}/Nejim~et~al./}
  \begin{itemize}
-  \item Topotactic transformation based on \cs
-  \item \si{} as supply reacting with further C in cleared volume
+  \item C incorporated {\color{blue}substitutionally} on regular Si lattice sites
+  \item \si{} reacting with further C in cleared volume
  \end{itemize}
-\item Annealing behavior (Serre et al.)
+\item Annealing behavior {\tiny\color{gray}/Serre~et~al./}
  \begin{itemize}
-  \item Room temperature implants $\rightarrow$ highly mobile C
-  \item Elevated T implants $\rightarrow$ no/low C redistribution/migration\\
-        (indicate stable \cs{} configurations)
+  \item Room temperature implantation $\rightarrow$ high C diffusion
+  \item Elevated temperature implantation $\rightarrow$ no C redistribution
  \end{itemize}
+ $\Rightarrow$ mobile {\color{red}\ci} opposed to
+ stable {\color{blue}\cs{}} configurations
 \item Strained silicon \& Si/SiC heterostructures
+      {\tiny\color{gray}/Strane~et~al./Guedj~et~al./}
  \begin{itemize}
-  \item Coherent SiC precipitates (tensile strain)
+  \item {\color{blue}Coherent} SiC precipitates (tensile strain)
   \item Incoherent SiC (strain relaxation)
  \end{itemize}
 \end{itemize}
+\vspace{0.1cm}
+\begin{center}
+{\Huge${\lightning}$} \hspace{0.3cm}
+{\color{blue}\cs{}} --- vs --- {\color{red}\ci} \hspace{0.3cm}
+{\Huge${\lightning}$}
+\end{center}
+\vspace{0.2cm}
 \end{minipage}
  }}}
 \end{pspicture}
 
 \end{slide}
 
+% continue here
+\fi
+
 \begin{slide}
 
- {\large\bf
-  Molecular dynamics (MD) simulations
- }
+\headphd
+{\large\bf
+ Utilized computational methods
+}
 
- \vspace{12pt}
+ \vspace{0.1cm}
 
  \small
 
- {\bf MD basics:}
+{\bf Molecular dynamics (MD):}\\
+\scriptsize
+\begin{tabular}{l r}
+\hline
+Basics & Details\\
+\hline
+Microscopic description of N particle system & \\
+Analytical interaction potential & Tersoff-like bond order potential (Erhart/Albe) \\
+Numerical integration using Newtons equation of motion as a propagation rule in 6N-dimensional phase space & Velocity Verlet | timestep: \unit[1]{fs} \\
+Observables obtained by time and/or ensemble averages & NpT (isothermal-isobaric)\\
+%\begin{itemize}
+%\item Berendsen thermostat:
+%      $\tau_{\text{T}}=100\text{ fs}$
+%\item Berendsen barostat:\\
+%      $\tau_{\text{P}}=100\text{ fs}$,
+%      $\beta^{-1}=100\text{ GPa}$
+%\end{itemize}\\
+\hline
+\end{tabular}
+
  \begin{itemize}
   \item Microscopic description of N particle system
   \item Analytical interaction potential
@@ -905,6 +1058,9 @@ r = 2 - 4 nm
  
 \end{slide}
 
+\end{document}
+\ifnum1=0
+
 \begin{slide}
 
  {\large\bf