From 38b75c191bb4f31972c078c97d5fde12099ceebd Mon Sep 17 00:00:00 2001 From: Frank Zirkelbach Date: Mon, 24 Sep 2012 16:59:30 +0200 Subject: [PATCH] joerg does not recognize 3d --- posic/cover/pssc_cover.tex | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/posic/cover/pssc_cover.tex b/posic/cover/pssc_cover.tex index ed17565..07a6aea 100644 --- a/posic/cover/pssc_cover.tex +++ b/posic/cover/pssc_cover.tex @@ -85,8 +85,8 @@ \end{minipage} \caption*{ The cover page shows an initial C-Si \hkl[0 0 -1] dumbbell configuration in bulk Si (top left) changing into a Si-Si \hkl[1 1 0] split interstitial configuration located next to a lattice site that is substitutionally occupied by a C atom (bottom right). -First-principles total energy calculations describing the energetics of this transition (front left) reveal a diffusion barrier of no more than \unit[0.8]{eV} for the deviation out of the ground-state configuration. -And indeed, in large systems consisting of six thousand C atoms incorporated into a Si host of a quater of a million of atoms, these transitions can be observed with increasing temperature as can be seen within the shaded regions of the radial distribution function of Si-C bonds (rear right) obtained by large-scale empirical potential molecular dynamics simulations. +First-principles total energy calculations describing the energetics of this transition (bottom left) reveal a diffusion barrier of no more than \unit[0.8]{eV} for the deviation out of the ground-state configuration. +And indeed, in large systems consisting of six thousand C atoms incorporated into a Si host of a quater of a million of atoms, these transitions can be observed with increasing temperature as can be seen within the shaded regions of the radial distribution function of Si-C bonds (top right) obtained by large-scale empirical potential molecular dynamics simulations. These results suggest an important role of substitutionally incorporated C in the silicon carbide precipitation process at elevated temperatures or far from equilibrium. } \end{figure} -- 2.39.2