commas

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

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index cb04ce7..6198784 100644 (file)
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -174,7 +174,7 @@ A Tersoff-like bond order potential by Erhart and Albe (EA)~\cite{albe_sic_pot}
 Constant pressure simulations are realized by the Berendsen barostat~\cite{berendsen84} using a time constant of \unit[100]{fs} and a bulk modulus of \unit[100]{GPa} for Si.
 The temperature is controlled by the Berendsen thermostat~\cite{berendsen84} with a time constant of \unit[100]{fs}.
 Integration of the equations of motion is realized by the velocity Verlet algorithm~\cite{verlet67} using a fixed time step of \unit[1]{fs}.
-For structural relaxation of defect structures the same algorithm is utilized with the temperature set to zero Kelvin.
+For structural relaxation of defect structures, the same algorithm is utilized with the temperature set to zero Kelvin.
 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 minimization 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.
@@ -298,7 +298,7 @@ This is a quite surprising result since due to the finite size of the c-Si surro
 However, it seems that the size of the c-Si host matrix is chosen large enough to even find the precipitate in a compressed state.
 
 The absence of a compression of the c-Si surrounding is due to the possibility of the system to change its volume.
-Otherwise the increase of the lattice constant of the precipitate of roughly \unit[4.31]{\AA} in the beginning up to \unit[4.34]{\AA} in the relaxed precipitate configuration could not take place without an accompanying reduction of the lattice constant of the c-Si surrounding.
+Otherwise, the increase of the lattice constant of the precipitate of roughly \unit[4.31]{\AA} in the beginning up to \unit[4.34]{\AA} in the relaxed precipitate configuration could not take place without an accompanying reduction of the lattice constant of the c-Si surrounding.
 If the total volume is assumed to be the sum of the volumes that are composed of Si atoms forming the c-Si surrounding and Si atoms involved forming the precipitate, the expected increase can be calculated by
 \begin{equation}
  \frac{V}{V_0}=