commas 'In addition' and time step!

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

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index 850014e..beaeaed 100644 (file)
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -180,14 +180,14 @@ In the latter case the time constant of the Berendsen thermostat is set to \unit
 However, in some cases  a time constant of \unit[100]{fs} turned out to result in lower barriers.
 Defect structures as well as the simulations modeling the SiC precipitation are performed in the isothermal-isobaric $NpT$ ensemble.
 
-In addition to the bond order formalism the EA potential provides a set of parameters to describe the interaction in the C/Si system, as discussed in section~\ref{subsection:interact_pot}.
-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}.
+In addition to the bond order formalism, the EA potential provides a set of parameters to describe the interaction in the C/Si system, as discussed in section~\ref{subsection:interact_pot}.
+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.
 
 \subsection{Time step}
 
-The quality of the integration algorithm and the occupied time step is determined by the ability to conserve the total energy.
+The quality of the integration algorithm and the occupied time step of \unit[1]{fs} is determined by the ability to conserve the total energy.
 Therefor, simulations of a $9\times9\times9$ 3C-SiC unit cell containing 5832 atoms in total are carried out in the $NVE$ ensemble.
 The calculations are performed for \unit[100]{ps} corresponding to $10^5$ integration steps and two different initial temperatures are considered, i.e.\ \unit[0]{$^{\circ}$C} and \unit[1000]{$^{\circ}$C}.
 \begin{figure}[t]
@@ -200,7 +200,7 @@ The calculations are performed for \unit[100]{ps} corresponding to $10^5$ integr
 The evolution of the total energy is displayed in Fig.~\ref{fig:simulation:verlet_e}.
 Almost no shift in energy is observable for the simulation at \unit[0]{$^{\circ}$C}.
 Even for \unit[1000]{$^{\circ}$C} the shift is as small as \unit[0.04]{eV}, which is a quite acceptable error for $10^5$ integration steps.
-Thus, using a time step of \unit[100]{ps} is considered small enough.
+Thus, using a time step of \unit[1]{fs} is considered small enough.
 
 \subsection{3C-SiC precipitate in c-Si}
 \label{section:simulation:prec}