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last fixes ...
author
hackbard
<hackbard>
Thu, 14 Jun 2007 12:55:16 +0000
(12:55 +0000)
committer
hackbard
<hackbard>
Thu, 14 Jun 2007 12:55:16 +0000
(12:55 +0000)
posic/talks/md_simulation_von_silizium.tex
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diff --git
a/posic/talks/md_simulation_von_silizium.tex
b/posic/talks/md_simulation_von_silizium.tex
index
6590157
..
499d147
100644
(file)
--- a/
posic/talks/md_simulation_von_silizium.tex
+++ b/
posic/talks/md_simulation_von_silizium.tex
@@
-649,6
+649,12
@@
b_{ij} &=& \chi_{ij} (1 + \beta_i^{n_i} \zeta^{n_i}_{ij})^{-1/2n_i}
g(\theta_{ijk})&=&1+c_i^2/d_i^2 - c_i^2/[d_i^2 + (h_i - \cos \theta_{ijk})^2]
\nonumber
\end{eqnarray}
g(\theta_{ijk})&=&1+c_i^2/d_i^2 - c_i^2/[d_i^2 + (h_i - \cos \theta_{ijk})^2]
\nonumber
\end{eqnarray}
+Anmerkung:
+\begin{itemize}
+ \item einfach indizierte Parameter nur abh"angig vom jeweiligen Atomtyp
+ \item doppelt indizierte: geometrisches Mittel ($A,B,R,S,\omega,\chi$),
+ arithmetisches Mittel ($\lambda,\mu$)
+\end{itemize}
\end{slide}
%\begin{slide}
\end{slide}
%\begin{slide}
@@
-661,7
+667,19
@@
g(\theta_{ijk})&=&1+c_i^2/d_i^2 - c_i^2/[d_i^2 + (h_i - \cos \theta_{ijk})^2]
\begin{slide}
{\large\bf
Albe Reparametrisierung
\begin{slide}
{\large\bf
Albe Reparametrisierung
-}
+}\\
+\begin{picture}(350,20)
+\end{picture}
+Schw"achen von Tersoff (2,3)
+\begin{itemize}
+ \item Zu geringe Dimer-Bindungsenergie
+ \item T(2): gut f"ur Oberfl"acheneigenschaften
+ \item T(3): gut f"ur Bulkeigenschaften
+\end{itemize}
+\begin{picture}(350,20)
+\end{picture}
+$\Rightarrow$ Reparametrisierung durch Albe et al.\\
+{\scriptsize P. Erhart und K. Albe. Phys. Rev. B 71 (2005) 035211}
\end{slide}
\begin{slide}
\end{slide}
\begin{slide}
@@
-687,7
+705,7
@@
Tersoff/Albe (inkl. $\lambda^3$) & ${\color{red} \times\times}$ &
{\em pressure scaling} & ${\color{green} \surd}$ & & - \\
Andersen $T$ & ${\color{red} \times}$ & & - \\
Andersen $p$ & ${\color{red} \times}$ & & $\bullet$ \\
{\em pressure scaling} & ${\color{green} \surd}$ & & - \\
Andersen $T$ & ${\color{red} \times}$ & & - \\
Andersen $p$ & ${\color{red} \times}$ & & $\bullet$ \\
-{\bf Simulationzelle} & & & \\
+{\bf Simulation
s
zelle} & & & \\
periodische RB & ${\color{green} \surd}$ & & - \\
$T,p$-Skalierung pro Atom & ${\color{green} \surd}$ & & - \\
{\bf Thermodynamische Gr"o"sen} & einige & viele
periodische RB & ${\color{green} \surd}$ & & - \\
$T,p$-Skalierung pro Atom & ${\color{green} \surd}$ & & - \\
{\bf Thermodynamische Gr"o"sen} & einige & viele