unclear whether interface can be desrcibed like that

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index a3917a4202bce278fe8b01c2ddbf5b1aa5be852b..3b9cb963b0246a752eb2771ffb1914e33243f575 100644 (file)
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -321,15 +321,15 @@ This also explains the possibly identified slight increase of the c-Si lattice c
 As the pressure is set to zero the free energy is minimized with respect to the volume enabled by the Berendsen barostat algorithm.
 Apparently the minimized structure with respect to the volume is a configuration of a small compressively stressed precipitate and a large amount of slightly stretched c-Si in the surrounding.
 
-To finally draw some conclusions concerning the capabilities of the potential, the 3C-SiC/c-Si interface is now addressed in further detail.
+To finally draw some conclusions concerning the capabilities of the potential, the 3C-SiC/c-Si interface is now addressed.
 One important size analyzing the interface is the interfacial energy.
-By simulation, it can be determined exactly in the same way than the formation energy as described in equation \eqref{eq:basics:ef2}.
+A good estimate of the interfacial energy should be obtained by utilizing the formula for determining the defect formation energy as described in equation \eqref{eq:basics:ef2}.
 Using the notation of Table \ref{table:simulation:sic_prec} and assuming that the system is composed out of $N^{\text{3C-SiC}}_{\text{C}}$ C atoms forming the SiC compound plus the remaining Si atoms, the energy is given by
 \begin{equation}
  E_{\text{f}}=E-
- N^{\text{3C-SiC}}_{\text{C}} \mu_{\text{SiC}}-
+ N^{\text{3C-SiC}}_{\text{C}} E_{\text{coh}}^{\text{SiC}}-
  \left(N^{\text{total}}_{\text{Si}}-N^{\text{3C-SiC}}_{\text{C}}\right)
- \mu_{\text{Si}} \text{ ,}
+ \mu_{\text{coh}}^{\text{Si}} \text{ ,}
 \label{eq:simulation:ife}
 \end{equation}
 where $E$ is the total energy of the precipitate configuration at zero temperature.