The formation energies, the intra-layer and inter-layer diffuse migration energies of a single vacancy in the first nine layers of the Fe (110) surface were calculated by means of molecular dynamics in conjunction with the many-body potential of the embedded-atom method. The results showed that the effect of the surface was only down to the fourth layer for the formation energy of a single vacancy. However, the surface presence affected the migration energy down to the seventh layer. It was easier for a vacancy in the first layer to form and to migrate than in the other layers and the bulk. For the inter-layer migration, a vacancy in each of the first six layers was favorable to migrate into the corresponding upper layer, especially for the first three layers.

A Single Vacancy Diffusion near a Fe (110) Surface: a Molecular Dynamics Study. Wang, C.Q., Yang, Y.X., Zhang, Y.S., Jia, Y.: Computational Materials Science, 2010, 50[2], 291-4