From: hackbard Date: Tue, 27 Sep 2011 23:25:55 +0000 (+0200) Subject: until defect combis (2nd pass) X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=58b11732a844959df3062897e8f305a2fc26b347;p=lectures%2Flatex.git until defect combis (2nd pass) --- diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex index 4fd5864..0143515 100644 --- a/posic/thesis/defects.tex +++ b/posic/thesis/defects.tex @@ -781,9 +781,9 @@ Fig.~\ref{fig:defects:110_mig} shows migration barriers of the \ci{} \hkl[1 1 0] As expected, there is no maximum for the transition into the BC configuration. As mentioned earlier, the BC configuration itself constitutes a saddle point configuration relaxing into the energetically more favorable \hkl[1 1 0] DB configuration. An activation energy of \unit[2.2]{eV} is necessary to reorientate the \hkl[0 0 -1] into the \hkl[1 1 0] DB configuration, which is \unit[1.3]{eV} higher in energy. -Residing in this state another \unit[0.90]{eV} is enough to make the C atom form a \hkl[0 0 -1] DB configuration with the Si atom of the neighbored lattice site. +Residing in this state, another \unit[0.90]{eV} is enough to make the C atom form a \hkl[0 0 -1] DB configuration with the Si atom of the neighbored lattice site. In contrast to quantum-mechanical calculations, in which the direct transition is the energetically most favorable transition and the transition composed of the intermediate migration steps is very unlikely to occur, the just presented pathway is much more conceivable in classical potential simulations since the energetically most favorable transition found so far is likewise composed of two migration steps with activation energies of \unit[2.2]{eV} and \unit[0.5]{eV}, for which the intermediate state is the BC configuration, which is unstable. -Thus, the just proposed migration path, which involves the \hkl[1 1 0] interstitial configuration, becomes even more probable than the initially proposed path, which involves the BC configuration that is, in fact, unstable. +Thus, the just proposed migration path, which involves the \hkl[1 1 0] interstitial configuration, becomes even more probable than the initially proposed path involving the BC configuration. Due to these findings, the respective path is proposed to constitute the diffusion-describing path. The evolution of structure and configurational energy is displayed again in Fig.~\ref{fig:defects:involve110}. \begin{figure}[tp]