Thumbnail image of graphical abstract

The cover page of Zirkelbach et al. (pp. 1968–1973) shows an initial C–Si [001] dumbbell configuration in bulk Si (top left) changing into a Si–Si [110] 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 (bottom left) reveal a diffusion barrier of no more than 0.8 eV for the deviation out of the ground-state configuration. And indeed, in large systems consisting of 6000 carbon atoms incorporated into a silicon host of a quarter 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 carbon in the silicon carbide precipitation process at elevated temperatures or far from equilibrium.