Fig. 9: Accuracy and performance of NNP on the dislocation in SrTiO3.
From: Neural network potential for dislocation plasticity in ceramics
a Positively and b negatively charged 〈001〉 edge dislocations in c the dislocation dipole model, which has a \(\langle 1\overline{1}0\rangle\) line vector and a {110} slip plane. For the charge-balanced dislocation core, one of the two extra oxygen atoms along the [1\(\overline{1}\)0] column was relocated from the position marked by the solid circle in (b) to the position indicated by the dashed circle in (a). d Dislocation dipole model with periodic quadrupolar arrangements, comprising positively and negatively charged dislocations, which result in long-range electrostatic interaction. The periodic cell of the arrangement is delineated by the green-shaded area. e Energy difference ΔE between the dislocation dipole models before and after charge balance as a function of the distance x defined in (d). The results of DFT and pair empirical potential65 are also shown for comparison.
