Ab-initio modelling of stainless steels seizing

This work is a contribution towards the atomic-scale understanding of the phenomenon of seizing. This phenomenon often takes place when two surfaces of stainless steels are in contact as in the example of a screw and a nut. The main goal is to determine the influence of specific elements (such as Ni or Cr) on the adhesive energy of interfaces involved in seizing. This is achieved by using density functional theory total energy calculations performed on Fe/Fe and Fe/Fe+Ni or Cr surface models. It is found that chromium in iron surfaces causes an increase of the adhesive energy between the modelled stainless steel surfaces whereas nickel does not have any significant effect. These results are presented and discussed with respect to experimental and computational approximations.