Fig. 4: Oxygen/vacancy binding energies in BCC Fe.
From: Development of an atomic cluster expansion potential for iron and its oxides
Binding energies between a two octahedral O interstitials, and b one O octahedral interstitial and an Fe vacancy as a function of the distance between the two point defects. DFT data in (b) are taken from ref. 34. The gray arrow at the position of 4th nearest neighbor indicates its relaxation to a 1st nearest neighbor configuration.
