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

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index 3b9cb96..04b4f18 100644 (file)
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -182,6 +182,7 @@ For structural relaxation of defect structures the same algorithm is utilized wi
 This also applies for the relaxation of structures within the CRT calculations to find migration pathways.
 In the latter case the time constant of the Berendsen thermostat is set to \unit[1]{fs} in order to achieve direct velocity scaling, which corresponds to a steepest descent minimazation driving the system into a local minimum, if the temperature is set to zero Kelvin.
 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}.
@@ -284,7 +285,7 @@ Once the main part of the excess energy is carried out previous settings for the
 \caption[Radial distribution of a 3C-SiC precipitate embedded in c-Si at $20\,^{\circ}\mathrm{C}$.]{Radial distribution of a 3C-SiC precipitate embedded in c-Si at \unit[20]{$^{\circ}$C}. The Si-Si radial distribution of plain c-Si is plotted for comparison. Green arrows mark bumps in the Si-Si distribution of the precipitate configuration, which do not exist in plain c-Si.}
 \label{fig:simulation:pc_sic-prec}
 \end{figure}
-Figure \ref{fig:simulation:pc_sic-prec} shows the radial distribution of the obtained precipitate configuration.
+Fig. \ref{fig:simulation:pc_sic-prec} shows the radial distribution of the obtained precipitate configuration.
 The Si-Si radial distribution for both, plain c-Si and the precipitate configuration show a maximum at a distance of \unit[0.235]{nm}, which is the distance of next neighboured Si atoms in c-Si.
 Although no significant change of the lattice constant of the surrounding c-Si matrix was assumed, surprisingly, there is no change at all within observational accuracy.
 Looking closer at higher order Si-Si peaks might even allow the guess of a slight increase of the lattice constant compared to the plain c-Si structure.