Fig. 2: Stability of atomic-scale defect clusters in ThO2.
From: Machine learning potential assisted exploration of complex defect potential energy surfaces
a, b The total binding energies of interstitial and vacancy clusters in their GS configurations, plotted as a function of their charges. The DFT-calculated incremental binding energies are shown in (c) and (d), while (e) and (f) present the corresponding results predicted by MLIP. The shaded areas indicate the range of q values where the defect clusters remain thermodynamically stable against dissociation by exhibiting all positive incremental binding energies.
