first sent away beta version

[lectures/latex.git] / posic / thesis / simulation.tex

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index 295a945..cfc28e9 100644 (file)
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -44,8 +44,7 @@ The cell volume and shape is allowed to change using the pressure control algori
 Due to restrictions by the {\textsc vasp} code, {\em ab initio} MD could only be performed at constant volume.
 In MD simulations the equations of motion are integrated by a fourth order predictor corrector algorithm for a timestep of \unit[1]{fs}.
 
-% todo
-% All point defects are calculated for the neutral charge state.
+% todo - point defects are calculated for the neutral charge state.
 
 Most of the parameter settings, as determined above, constitute a tradeoff regarding the tasks that need to be addressed.
 These parameters include the size of the supercell, cut-off energy and $k$ point mesh.
@@ -81,8 +80,6 @@ Thus, the calculations of the present study on supercells containing $108$ primi
 \subsection{Energy cut-off}
 
 To determine an appropriate cut-off energy of the plane-wave basis set a $2\times2\times2$ supercell of type 3 containing $32$ Si and $32$ C atoms in the 3C-SiC structure is equilibrated for different cut-off energies in the LDA.
-% todo
-% mention that results are within lda
 \begin{figure}[t]
 \begin{center}
 \includegraphics[width=0.7\textwidth]{sic_32pc_gamma_cutoff_lc.ps}
@@ -164,9 +161,7 @@ Table \ref{table:simulation:paramf} shows the respective results and deviations
 A nice agreement with experimental results is achieved.
 Clearly, a competent parameter set is found, which is capabale of describing the C/Si system by {\em ab initio} calculations.
 
-% todo
-% rewrite dft chapter
-% ref for experimental values!
+% todo - ref for experimental values!
 
 \section{Classical potential MD}
 \label{section:classpotmd}
@@ -189,8 +184,6 @@ In addition to the bond order formalism the EA potential provides a set of param
 There are basically no free parameters, which could be set by the user and the properties of the potential and its parameters are well known and have been extensively tested by the authors \cite{albe_sic_pot}.
 Therefore, test calculations are restricted to the time step used in the Verlet algorithm to integrate the equations of motion.
 Nevertheless, a further and rather uncommon test is carried out to roughly estimate the capabilities of the EA potential regarding the description of 3C-SiC precipitation in c-Si.
-% todo
-% rather a first investigation than a test
 
 \subsection{Time step}
 
@@ -344,8 +337,7 @@ This value perfectly fits within the eperimentally estimated range of \unit[$2-8
 Thus, the EA potential is considered an appropriate choice for the current study concerning the accurate description of the energetics of interfaces.
 Furthermore, since the calculated interfacial energy is located in the lower part of the experimental range, the obtained interface structure might resemble an authentic configuration of an energetically favorable interface structure of a 3C-SiC precipitate in c-Si.
 
-% todo
-% nice to reproduce this value!
+% todo - nice to reproduce this value!
 
 \subsubsection{Stability of the precipitate}